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Chemical Structure| 4414-88-4 Chemical Structure| 4414-88-4

Structure of 4414-88-4

Chemical Structure| 4414-88-4

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CAS No.: 4414-88-4

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Product Details of [ 4414-88-4 ]

CAS No. :4414-88-4
Formula : C9H7N3
M.W : 157.17
SMILES Code : C1=CC=CC2=C1[NH]C(=N2)CC#N
MDL No. :MFCD00005601
InChI Key :BWOVACANEIVHST-UHFFFAOYSA-N
Pubchem ID :20455

Safety of [ 4414-88-4 ]

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

Computational Chemistry of [ 4414-88-4 ] Show Less

Physicochemical Properties

Num. heavy atoms 12
Num. arom. heavy atoms 9
Fraction Csp3 0.11
Num. rotatable bonds 1
Num. H-bond acceptors 2.0
Num. H-bond donors 1.0
Molar Refractivity 45.62
TPSA ?

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

52.47 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

0.87
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

1.27
Log Po/w (WLOGP)?

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

1.63
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.

0.67
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

2.3
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.35

Water Solubility

Log S (ESOL):?

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

-2.1
Solubility 1.24 mg/ml ; 0.00788 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.

-1.97
Solubility 1.68 mg/ml ; 0.0107 mol/l
Class?

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

Very 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

-3.39
Solubility 0.0643 mg/ml ; 0.000409 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

 Yes
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

 Yes
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.

-6.36 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

0.0 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)

 1.48

Application In Synthesis of [ 4414-88-4 ]

* 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 [ 4414-88-4 ]

[ 4414-88-4 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 4414-88-4 ]
  • [ 1186-73-8 ]
  • [ 170894-84-5 ]
  • 2
  • [ 4414-88-4 ]
  • [ 122-51-0 ]
  • [ 13214-64-7 ]
  • <i>N</i>-(4-cyano-1-hydroxy-benzo[4,5]imidazo[1,2-<i>a</i>]pyridin-2-yl)-4-methoxy-benzamide [ No CAS ]
  • 3
  • [ 4414-88-4 ]
  • [ 34595-26-1 ]
  • (E)-2-(benzimidazol-2-yl)-3-[2-(1-piperidinyl)phenyl]-2-propenenitrile [ No CAS ]
  • 4
  • [ 4414-88-4 ]
  • [ 689291-89-2 ]
  • [ 1219685-39-8 ]
  • 5
  • [ 4414-88-4 ]
  • [ 5417-17-4 ]
  • [ 1219685-48-9 ]
  • 6
  • [ 4414-88-4 ]
  • [ 17823-69-7 ]
  • [ 1262732-93-3 ]
  • 7
  • [ 4414-88-4 ]
  • [ 4903-09-7 ]
  • [ 142885-25-4 ]
YieldReaction ConditionsOperation in experiment
With ammonium acetate; acetic acid; for 2h;Reflux; General procedure: Aryl acetonitrile (3.2 mmol, 1.0 eq.), aldehyde (3.2 mmol, 1.0 equiv), and ammonium acetate (9.5 mmol, equiv) were mixed in glacial acetic acid (10 mL) and heated at reflux for 2 h. Following, the reaction mixture was cooled to room temperature. The precipitate that formed was collected by filtration, washed with water, followed by a small volume of methanol, and dried in a vacuum oven at 50 C for 18 h.
  • 8
  • [ 4414-88-4 ]
  • [ 31686-94-9 ]
  • ethyl 4-cyano-1-(4-fluorophenyl)benzo[4,5]imidazo[1,2-a]pyridine-3-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% With piperidine; In ethanol;Reflux; General procedure: A mixture of 2-(1H-benzo[d]imidazol-2-yl)acetonitrile (1) (1 mmol), ethyl 2,4-dioxo-4-arylbutanoate 2 (1 mmol), and piperidine (0.5 mmol) in EtOH (8 mL)was heated at reflux for 25-45 min. After completion of the reaction(monitored by TLC), the mixture was cooled to room temperature, and pure product 3 was obtained as yellow crystals. The product was isolated by filtration and oven-dried at 50-60 C.
  • 9
  • [ 4414-88-4 ]
  • [ 41602-56-6 ]
  • 2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-2-hydroxyphenyl]acrylonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
20% With piperazine; In ethanol; for 4h;Reflux; General procedure: To the solution of 2-(1H-benzimidazol-2-yl)acetonitrile (80 mg, 0.51 mmol), 4-methylbenzaldehyde (60 mg, 0.50 mmol) in ethanol (1.5 mL) was added 1,4-diazacyclohexane (45 mg, 0.52 mmol). The mixture was refluxed for 4 h in room temperature. The crude product was filtered off and purified by silica gel chromatography using cyclohexane-acetone-ethyl acetate (10:1:1) as eluant to afford compound 6 (120 mg, 93%).
  • 10
  • [ 4414-88-4 ]
  • [ 174623-07-5 ]
  • (E)-4-(5-(2-(1H-benzo[d]imidazol-2-yl)-2-cyanovinyl)thiophen-2-yl)benzoic acid [ No CAS ]
  • 11
  • [ 4414-88-4 ]
  • [ 42906-19-4 ]
  • C30H24N4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% With piperazine; In ethanol; at 80℃; for 4h; 4- (diphenylamino) benzaldehyde (20mmol), 2- benzothiazoleacetonitrile (20mmol) and anhydrous piperazine (4mmol) were dissolved in a solvent (42g) and heating-stirring was carriedout for 6 hours at 60 . Aftercooling, the precipitated solid was separated by filtration, and wasrecrystallized from again dimethylacetamide / chloroform / ethanol, andthen compound No. 3 (14.8mmol) was obtained. It was confirmed by variousanalysis that the obtained crystal is the desired product (Compound No.3). Theresults are shown in Table [1] to [Table 4].Using a corresponding aldehyde compound and an active methylene compound, to synthesize a compound according to [Table 1] in the same manner as in Synthesis Example 1. Synthesis results and a variety of analytical results are shown in Table 1] to [Table 4].
  • 12
  • [ 4414-88-4 ]
  • [ 53090-43-0 ]
  • 3-(3,4-dichlorophenyl)-1-hydroxybenzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile [ No CAS ]
  • 13
  • [ 4414-88-4 ]
  • [ 4494-26-2 ]
  • C19H17N5O5 [ No CAS ]
  • 14
  • [ 4414-88-4 ]
  • [ 42906-19-4 ]
  • (E)-2-(1H-benzo[d]imidazol-2-yl)-3-(4-(di-p-tolylamino)phenyl)-acrylonitrile [ No CAS ]
  • 15
  • [ 4414-88-4 ]
  • [ 33985-71-6 ]
  • C22H20N4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% With sodium methylate; In acetonitrile; at 35℃; for 12h;Inert atmosphere; Add compound II, compound III and sodium methoxide to acetonitrile under the protection of an inert gas (nitrogen)The ratio of the amount of the compound II, the compound III, and the sodium methoxide substance in the solvent is 1: 1.2: 0.2,Compound II was 1 mmol, the amount of acetonitrile was 10 mL, and the reaction was stirred at 35 C for 12 hours.The reaction was concentrated under reduced pressure, and purified by silica column chromatography using ethyl acetate / petroleum ether (v / v, 1: 5) to obtain the probe (I) (yield 60%).
 

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