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Chemical Structure| 302964-24-5 Chemical Structure| 302964-24-5
Chemical Structure| 302964-24-5

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CAS No.: 302964-24-5

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Product Details of [ 302964-24-5 ]

CAS No. :302964-24-5
Formula : C11H10ClN3OS
M.W : 267.73
SMILES Code : CC1=CC=CC(Cl)=C1NC(=O)C1=CN=C(N)S1
MDL No. :MFCD10000630
InChI Key :VVOXTERFTAJMAA-UHFFFAOYSA-N
Pubchem ID :21911644

Safety of [ 302964-24-5 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H332-H335
Precautionary Statements:P261-P280-P305+P351+P338

Calculated chemistry of [ 302964-24-5 ] Show Less

Physicochemical Properties

Num. heavy atoms 17
Num. arom. heavy atoms 11
Fraction Csp3 0.09
Num. rotatable bonds 3
Num. H-bond acceptors 2.0
Num. H-bond donors 2.0
Molar Refractivity 70.71
TPSA ?

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

96.25 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.15
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

2.77
Log Po/w (WLOGP)?

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

2.76
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.

1.6
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

3.1
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.48

Water Solubility

Log S (ESOL):?

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

-3.53
Solubility 0.0798 mg/ml ; 0.000298 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.

-4.45
Solubility 0.00957 mg/ml ; 0.0000357 mol/l
Class?

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

Moderately 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

-4.46
Solubility 0.00935 mg/ml ; 0.0000349 mol/l
Class?

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

Moderately 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

 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

 Yes
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

 Yes
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.

-5.97 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

 0.0
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<0.0
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)

 2.41

Application In Synthesis of [ 302964-24-5 ]

* 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 [ 302964-24-5 ]

[ 302964-24-5 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 127116-19-2 ]
  • [ 302964-24-5 ]
  • [ 302962-49-8 ]
YieldReaction ConditionsOperation in experiment
83.2% In 1,4-dioxane; at 75℃; for 3h; 13.4 g (50 mmol) of 2-amino-N- (2-chloro-6-methylphenyl) thiazole-5-carboxamideMethyl-4-chloro-6- (4-hydroxyethyl-piperidinyl) pyrimidine15.4 g (60 mmol)In 1,4-dioxane at 75 C3 hours,Dumped into the water,The organic phase was concentrated and washed with water, then recrystallized from methanol and dried to obtain 20.3 g of dasatinib. The yield was 83.2% and the purity was 99.71%.
With potassium carbonate;palladium diacetate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; at 100 - 110℃; for 20h; To a 250 ml of round bottom flask were charged compound 5C (1.9g, 7.1 mmol), compound 7C (1.5 g, 5.9 mmol), K2CO3 (16g, 115.7 mmol), Pd (OAc) 2 (52 mg, 0.23 mmol) and BINAP (291 mg, 0.46 mmol). The flask was placed under vacuum and flushed with nitrogen. Toluene was added (60 ml). The suspension was heated to 100-110C and stirred at this temperature for 20h. After cooling to room temperature, the mixture was applied to a silica gel column. The column was first eluted with EtOAC, and then with 10% of MeOH in EtOAC. Finally, the column was washed with 10% 2M ammonia solution in MeOH/90% EtOAC. The fractions which contained the desired product were collected and concentrated to give compound IV as a yellow solid (2.3 g).
  • 2
  • [ 863127-76-8 ]
  • [ 17356-08-0 ]
  • [ 302964-24-5 ]
YieldReaction ConditionsOperation in experiment
98.8% 23.9 g (100 mmol) of N- (2-chloro-6-methylphenyl) -3-ethoxyacrylamide was mixed with 7.2 g (35 mmol) of iodine monobromide at room temperature,And 10.9 g (50 mmol) of 1-butyl-3-methylimidazolium bromide were added to a flask and stirred in 120 ml of THFAnd the temperature was raised to 40 C. 22.8 g (300 mmol) of thiourea was added to the mixture obtained by the above-mentioned mixingThe reaction was stirred for 1.5 hours, cooled to room temperature, poured into ice water, extracted with methylene chloride, the organic phase was concentrated, washed with water and then ethanolAnd then dried to obtain 26.4 g of 2-amino-N- (2-chloro-6-methylphenyl) thiazole-5-carboxamide in a yield of 98.8%purity99.61%.
90% Example 2; [0164] To a mixture of compound 1 (5.30 g, 22.1 1 mmol) in 1 ,4-dioxane (100 mL) and water (70 mL) was added NBS (4,40 g, 24,72 mmol) at -10 to 0C. The slurry v/as warmed and stirred <n="55"/>at 20-22C, for 3 h. Thiourea (1 ,85 g, 26, 16 mmol) was added and the mixture heated to 100C. After 2 h, the resulting solution was cooled to 20-22C and cone, ammonium hydroxide (6 mL) was added dropwise. The resulting slurry was concentrated under vacuum to about half volume and cooled to 0-5 "C. The solid was collected by vacuum filtration, washed with cold water, and dried to give 5.4 g (90% yield) of compound 2 as deep-yellow solids, 1H NMR (500 MHz1 DMSOd6) delta 2, 19 (s, 3H), 7.09-7.29 (m, 2H, J=7,5), 7.29-7,43 (d, IH, J=7,5), 7.61 (s, 2H)1 7,85 (s, IH)1 9.63 (s, IH); ESI-MS: calcd for (Cl 1H10C1N3OS) 267, found 268 MH+),
90% Example 2[0157] To a mixture of compound 1 (5.30 g, 22.11 mmol) in 1,4-dioxane (100 mL) and water (70 mL) was added NBS (4.40 g, 24.72 mmol) at -10 to 0 C. The slurry was warmed and stirred at 20-22 C for 3 h. Thiourea (1.85 g, 26.16 mmol) was added and the mixture heated to 100 C. After 2 h, the resulting solution was cooled to 20-22 C and cone, ammonium hydroxide (6 mL) was added drop wise. The resulting slurry was concentrated under vacuum to about half volume and cooled to 0-5 C. The solid was collected by vacuum filtration, washed with cold water, and dried to give 5.4 g (90% yield) of compound 2 as deep-yellow solids. 1H NMR (500 MHz, DMSO-d6) delta 2.19 (s, 3H), 7.09-7.29 (m, 2H, J=7.5), 7.29-7.43 (d, IH, J=7.5), 7.61 (s, 2H), 7.85 (s, IH), 9.63 (s, IH); ESI-MS: calcd for (C?HioClN3OS) 267, found 268 MH+).
213 g E)-<strong>[863127-76-8]N-(2-chloro-6-methylphenyl)-3-ethoxyacrylamide</strong> compound of formula-8 (240 gm) was added to a mixture of N-bromosuccinimide (267.1 gm), water (960 ml) and 1,4-dioxane (480 ml) at 25-30C and stirred the reaction mixture for 3 hours at the same temperature. Thiourea (76.8 gm) was added to the reaction mixture at 25-30C. Heated the reaction mixture to 65-70C and stirred for 2 hours at the same temperature. Cooled the reaction mixture to 15-20C. The reaction mixture was added slowly to a pre-cooled (15-20C) aqueous ammonia solution (600 ml of ammonia in 960 ml of water) at 15-20C and stirred the reaction mixture for 2 hours at same temperature. Filtered the precipitated solid and washed with water. Water was added to the obtained compound and stirred for 40 minutes at 25-30C. Filtered the precipitated solid, washed with water and dried to get the title compound. Yield: 213 gm; MR.: 195-200C; HPLC Purity: 98.77%.

  • 3
  • [ 863127-76-8 ]
  • [ 302964-24-5 ]
 

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