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

ID: ALA4474331

PubChem CID: 155536957

Max Phase: Preclinical

Molecular Formula: C24H17N7OS

Molecular Weight: 451.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(-c2nn(CC(=O)Nc3cccc(C#N)c3)cc2-c2ccc3nsnc3c2)n1

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

Standard InChI Key:  UUNISKASUMHIFH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   39.6457   -3.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6428   -2.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9342   -2.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.9648   -3.0500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   37.4423   -3.7183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.3545   -3.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   41.2409   -4.8550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   42.4651   -4.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8761   -4.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6933   -4.8472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.4700   -5.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.1044   -5.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6958   -6.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1062   -6.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9242   -6.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   46.9636   -6.2343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
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 29 30  1  0
 30 31  2  0
 31 26  1  0
 32 33  3  0
 30 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4474331

   ---

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: 1.81

CX LogP: 4.29

CX LogD: 4.29

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -2.19

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