SID26729281

ID: ALA3212529

PubChem CID: 9583948

Max Phase: Preclinical

Molecular Formula: C24H18ClN7S

Molecular Weight: 471.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSc1nnc(-c2ccncc2)n1/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C24H18ClN7S/c1-33-24-29-28-23(18-11-13-26-14-12-18)32(24)27-15-19-16-31(21-5-3-2-4-6-21)30-22(19)17-7-9-20(25)10-8-17/h2-16H,1H3/b27-15+

Standard InChI Key:  ZFAPZTVIEFOANF-JFLMPSFJSA-N

Molfile:  

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
   12.4415    0.5730    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4437   -1.8466    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.8815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7152    4.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1843    4.6128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    0.5852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -2.9815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -3.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3502    3.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    2.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    2.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731    3.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6819    1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0964    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7680    0.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8839    3.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646    7.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1226    0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2385    2.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3578    1.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099    7.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508    8.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734    9.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1461   -2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0
  2 13  1  0
  2 33  1  0
  3  6  1  0
  3 12  1  0
  3 13  1  0
  4  5  1  0
  4 15  1  0
  4 18  1  0
  5 10  2  0
  6 17  2  0
  7  8  1  0
  7 12  2  0
  8 13  2  0
  9 28  2  0
  9 29  1  0
 10 11  1  0
 10 14  1  0
 11 15  2  0
 11 17  1  0
 12 16  1  0
 14 19  2  0
 14 20  1  0
 16 21  2  0
 16 22  1  0
 18 23  2  0
 18 24  1  0
 19 25  1  0
 20 26  2  0
 21 28  1  0
 22 29  2  0
 23 30  1  0
 24 31  2  0
 25 27  2  0
 26 27  1  0
 30 32  2  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3212529

   N-{[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-3-(methylsulfanyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-4-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 471.98

Molecular Weight (Monoisotopic): 471.1033

AlogP: 5.45

#Rotatable Bonds: 6

Polar Surface Area: 73.78

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.43

CX LogP: 5.21

CX LogD: 5.21

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.24

Np Likeness Score: -2.25

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays