2-(4-(Benzo[c][1,2,5]thiadiazol-5-yl)-5-(6-methylpyridin-2-yl)-1H-pyrazol-1-yl)-N-(3-cyanophenyl)acetamide

ID: ALA4522374

PubChem CID: 155543087

Max Phase: Preclinical

Molecular Formula: C24H17N7OS

Molecular Weight: 451.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(-c2c(-c3ccc4nsnc4c3)cnn2CC(=O)Nc2cccc(C#N)c2)n1

Standard InChI:  InChI=1S/C24H17N7OS/c1-15-4-2-7-21(27-15)24-19(17-8-9-20-22(11-17)30-33-29-20)13-26-31(24)14-23(32)28-18-6-3-5-16(10-18)12-25/h2-11,13H,14H2,1H3,(H,28,32)

Standard InChI Key:  DULCROIFJWJPCW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   31.4187   -4.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9076   -2.9978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.5358   -7.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8964   -3.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.8063   -5.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5792   -6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4011   -2.3285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3902   -3.6709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   32.6368   -4.1034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9826   -6.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1804   -3.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.6158   -3.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6323   -5.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4576   -5.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8679   -6.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8724   -4.8162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.6932   -6.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1000   -6.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9245   -6.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3402   -6.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9254   -5.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1022   -5.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3345   -7.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7445   -8.4015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  9 12  1  0
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  8  1  2  0
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  5 21  2  0
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 27 28  1  0
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 29 30  1  0
 30 31  2  0
 31 26  1  0
 32 33  3  0
 28 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4522374

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 451.52

Molecular Weight (Monoisotopic): 451.1215

AlogP: 4.44

#Rotatable Bonds: 5

Polar Surface Area: 109.38

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.96

CX Basic pKa: 4.28

CX LogP: 3.83

CX LogD: 3.83

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -2.25

References

1. Zhu WJ, Cui BW, Wang HM, Nan JX, Piao HR, Lian LH, Jin CH..  (2019)  Design, synthesis, and antifibrosis evaluation of 4-(benzo-[c][1,2,5]thiadiazol-5-yl)-3(5)-(6-methyl- pyridin-2-yl)pyrazole and 3(5)-(6-methylpyridin- 2-yl)-4-(thieno-[3,2,-c]pyridin-2-yl)pyrazole derivatives.,  180  [PMID:31299584] [10.1016/j.ejmech.2019.07.013]

Source

Source(1):

• Scientific Literature