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Chemical Structure| 1885-32-1 Chemical Structure| 1885-32-1

Structure of 1885-32-1

Chemical Structure| 1885-32-1

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CAS No.: 1885-32-1

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Product Details of [ 1885-32-1 ]

CAS No. :1885-32-1
Formula : C8H10N2O
M.W : 150.18
SMILES Code : O=C(N)C1=CC=CC(C)=C1N
MDL No. :MFCD04034517

Safety of [ 1885-32-1 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H317-H319-H335
Precautionary Statements:P261-P280-P305+P351+P338

Computational Chemistry of [ 1885-32-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 11
Num. arom. heavy atoms 6
Fraction Csp3 0.12
Num. rotatable bonds 1
Num. H-bond acceptors 1.0
Num. H-bond donors 2.0
Molar Refractivity 43.91
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

69.11 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.2
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

1.79
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

0.68
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

0.91
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

0.71
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.06

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.24
Solubility 0.871 mg/ml ; 0.0058 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-2.86
Solubility 0.207 mg/ml ; 0.00138 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-2.0
Solubility 1.51 mg/ml ; 0.0101 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-5.95 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

1.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.0

Application In Synthesis of [ 1885-32-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1885-32-1 ]

[ 1885-32-1 ] Synthesis Path-Downstream   1~33

  • 1
  • [ 1885-77-4 ]
  • [ 1885-32-1 ]
  • 2
  • [ 1885-32-1 ]
  • C19H27NO5 [ No CAS ]
  • [ 105189-28-4 ]
  • 3
  • [ 1885-32-1 ]
  • [ 98-88-4 ]
  • 2-benzamido-3-methylbenzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% With pyridine; In tetrahydrofuran; at 20℃; for 16h; 2- Benzamido-3-methylbenzamide (53a). Dry pyridine (134 mg, 1.7 mmol) was added to <strong>[1885-32-1]2-amino-3-methylbenzamide</strong> 5297 (200 mg, 1.3 mmol) in dry tetrahydrofuran (5.0 mL), followed by benzoyl chloride (210 mg, 1.5 mmol) in dry tetrahydrofuran (5.0 ml_). The mixture was stirred for 16 h. Evaporation and chromatography (ethyl acetate / petroleum ether 4:1) gave 2-benzamido-3-methylbenzamide 53a (280 mg, 83%) as a white solid: mp 193-197C (lit.81 190-193C); 1H NMR ((CD3)2SO) delta 2.22 (3 H, s, Me), 7.26 (1 H, t, J = 7.5 Hz, 5-H), 7.39-7.44 (3 H, m, 4,6-H2 +NHH), 7.53 (2 H, m, Ph 3,5- H2), 7.58-7.60 (1 H, m, Ph 4-H), 7.71 (1 H, s, NHH), 7.96 (2 H, m, Ph 2,6-H2), 10.20 (1 H, s, NH); 13C NMR ((CD3)2SO) (HSQC / HMBC) delta 18.34 (Me), 125.80 (6-C), 125.99 (5- C), 127.48 (Ph 2,6-C2), 128.49 (Ph 3,5-C2), 131.63 (Ph 4-CH), 132.14 (4-C), 132.88 (1- C), 134.26 (2-C), 134.49 (Ph 1-C), 135.98 (3-C), 165.02 (NHCO), 169.70 (CONH2).
  • 4
  • [ 1885-32-1 ]
  • [ 122-04-3 ]
  • 3-methyl-2-(4-nitrobenzamido)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% With pyridine; In tetrahydrofuran; at 20℃; for 16h; 3-Methyl-2-(4-nitrobenzamido)benzamide (53h). Dry pyridine (205 mg, 2.6 mmol) was added to <strong>[1885-32-1]2-amino-3-methylbenzamide</strong> 5297 (300 mg, 2.0 mmol) in dry tetrahydro- furan (5.0 mL), followed by 4-nitrobenzoyl chloride (390 mg, 2.2 mmol) in dry tetra- hydrofuran (5.0 mL). The mixture was stirred for 16 h. Evaporation and chromatography (ethyl acetate / petroleum ether 1 :1? 4:1) gave 3-methyl-2-(4- nitrobenzamido)benzamide 53h (380 mg, 83%) as a pale yellow solid: mp 191-193C; 1H NMR ((CD3)2SO) delta 2.23 (3 H, s, Me), 7.29 (1 H, t, J = 7.5 Hz, 5-H), 7.37 (1 H, s, N/-/H), 7.42-7.44 (2 H, m, 4,6-H2), 7.73 (1 H, s, NHH), 8.18 (2 H, m, Ph 2,6-H2), 8.38 (2 H, d, J = 7.5 Hz, Ph 3,5-H2), 10.39 (1 H, s, NH); 13C NMR ((CD3)2SO) (HSQC / HMBC) delta 18.13 (Me), 123.67 (Ph 3,5-H2), 125.87 (6-C), 126.43 (5-C), 129.04 (Ph 2,6-H2), 132.07 (4-C), 133.48 (1-C), 133.86 (2-C), 136.08 (3-C), 140.12 (Ph 1-C), 149.19 (Ph 4- C), 163.61 (NHCO), 169.45 (CONH2); MS m/z 322.0796 (M + Na)+ (C15H13N304Na requires 322.0803).
  • 5
  • [ 1885-32-1 ]
  • [ 75-36-5 ]
  • 2-acetylamino-3-methyl-benzamide [ No CAS ]
  • 6
  • [ 14848-01-2 ]
  • [ 1885-32-1 ]
  • 2-(4-Azido-benzoylamino)-3-methyl-benzamide [ No CAS ]
  • 7
  • [ 1885-32-1 ]
  • [ 6068-72-0 ]
  • [ 220115-22-0 ]
  • 8
  • [ 1885-32-1 ]
  • [ 6068-72-0 ]
  • 2-(4-Cyano-benzoylamino)-3-methyl-benzamide [ No CAS ]
  • 9
  • [ 1885-32-1 ]
  • [ 329-15-7 ]
  • 8-methyl-2-(4-trifluoromethylphenyl)quinazolin-4-one [ No CAS ]
  • 10
  • [ 1885-32-1 ]
  • [ 100-07-2 ]
  • 2-(4-methoxyphenyl)-8-methylquinazolin-4-one [ No CAS ]
  • 11
  • [ 1885-32-1 ]
  • [ 122-04-3 ]
  • [ 181135-50-2 ]
  • 12
  • [ 1885-32-1 ]
  • [ 75-36-5 ]
  • NU 1069 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With pyridine; In tetrahydrofuran; sodium hydroxide; EXAMPLE 32 2,8-Dimethylquinazolin-4-[3H]-one (Compound NU1069) To a solution of <strong>[1885-32-1]2-amino-3-methylbenzamide</strong> (0.5 g, 3.3 mmol) (prepared by conventional methods) and pyridine (0.35 ml, 4.3 mmol) in dry THF (15 ml), was added a solution of acetyl chloride (0.36 ml, 5.0 mmol) in THF (2 ml) dropwise, and the mixture was stirred overnight under nitrogen. The solvent was removed under vacuum and the remaining white slurry was resuspended in 2% aqueous sodium hydroxide solution and neutralised with aqueous hydrochloric acid, whereupon a white precipitate formed. The solid was collected and recrystallized from methanol-water to furnish the required quinazolinone (0.47 g, 81%) m.p. 217-220 C.;
YieldReaction ConditionsOperation in experiment
76% General procedure: A 100 mL round bottom flask with stir bar was charged with 30 (Combi-Blocks, 0.500 g, 3.0 mmol, 1 eq) and NH4Cl (0.486 g, 9.1 mmol, 3 eq). The flask was evacuated and back-filled with Ar (*3). Anh. DMF (15 mL) was added, and the mixture was cooled to 0 C. with stirring. 1-hydroxybenzotriazole hydrate (0.449 g, 3.3 mmol, 1.1 eq) was added followed by 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride (0.636 g, 3.3 mmol, 1.1 eq) 5 min later. After 20 min N,N-diisopropylethylamine was added. The reaction was stirred at 0 C. to room temperature overnight. The reaction was diluted with NaHCO3 (aq, sat) and extracted with EtOAc (*2). The combined EtOAc fractions were washed with water (*2), brine (*1), and dried over Na2SO4. The solids were filtered off, and the volatiles were removed via rotary evaporation. The resulting solid was triturated with 20% DCM/hexanes, and the solids were collect via vacuum filtration. 0.409 g (2.5 mmol, 83% yield) of 31 was collected as an off-white solid.
  • 15
  • [ 1885-77-4 ]
  • [ 10034-85-2 ]
  • [ 1885-32-1 ]
  • 16
  • [ 1885-77-4 ]
  • ammonium sulfide [ No CAS ]
  • [ 1885-32-1 ]
  • 17
  • [ 927-58-2 ]
  • [ 1885-32-1 ]
  • 2-(4-bromo-butyrylamino)-3-methyl-benzamide [ No CAS ]
  • 18
  • C6H6OClBr [ No CAS ]
  • [ 1885-32-1 ]
  • C14H15N2O2Br [ No CAS ]
  • 19
  • [ 1885-32-1 ]
  • 2-{3-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]propyl}-8-methyl-4(3H)-quinazolinone [ No CAS ]
  • 20
  • [ 1885-32-1 ]
  • 2-{4-[4-(4-fluoro-phenyl)-3,6-dihydro-2<i>H</i>-pyridin-1-yl]-butyrylamino}-3-methyl-benzamide [ No CAS ]
  • 21
  • [ 1885-32-1 ]
  • 8-methyl-2-[3-(4-phenyl-3,6-dihydro-2<i>H</i>-pyridin-1-yl)-propyl]-3<i>H</i>-quinazolin-4-one [ No CAS ]
  • 22
  • [ 1885-32-1 ]
  • 3-methyl-2-[4-(4-phenyl-3,6-dihydro-2<i>H</i>-pyridin-1-yl)-butyrylamino]-benzamide [ No CAS ]
  • 26
  • [ 1885-32-1 ]
  • 2-(4-azido-phenyl)-8-methyl-3<i>H</i>-quinazolin-4-one [ No CAS ]
  • 27
  • [ 1885-32-1 ]
  • [ 220115-27-5 ]
  • 28
  • [ 1885-32-1 ]
  • 4-(8-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)benzoic acid methyl ester [ No CAS ]
  • 29
  • [ 1885-32-1 ]
  • 4-(8-methyl-4-oxo-3,4-dihydro-quinazolin-2-yl)-benzoyl chloride [ No CAS ]
  • 30
  • [ 1885-32-1 ]
  • 4-(8-methyl-4-oxo-3,4-dihydro-quinazolin-2-yl)-benzamide [ No CAS ]
  • 31
  • [ 1885-32-1 ]
  • NU 1069 [ No CAS ]
  • 33
  • [ 60310-07-8 ]
  • [ 1885-32-1 ]
YieldReaction ConditionsOperation in experiment
palladium; In methanol; (b) 2nd Stage--Preparation of 3-Methyl-2-aminobenzamide 3-Methyl-2-nitrobenzamide (1.20 g, 6.7 mmol) was dissolved in methanol and 10% activated palladium on carbon catalyst (150 mg) was added. The reaction vessel was placed under an atmosphere of hydrogen, at ambient temperature and pressure, until no further hydrogen absorption was observed. The catalyst was removed by filtration of the reaction mixture through a pad of Celite, which was pre-washed with methanol (150 ml). The solvent was removed under vacuum to give the required product in good yield. The product was used for subsequent reactions without further purification. Yield (0.97 g, 6.4 mmol, 97%), m.p. 145-147 C.
 

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