SID17505784

ID: ALA1990685

Chembl Id: CHEMBL1990685

Cas Number: 1035066-95-5

PubChem CID: 6862923

Max Phase: Preclinical

Molecular Formula: C13H10ClN7O2S

Molecular Weight: 363.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2nnc(S)n2/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)[nH]n1

Standard InChI:  InChI=1S/C13H10ClN7O2S/c1-7-4-10(17-16-7)12-18-19-13(24)20(12)15-6-8-2-3-9(14)11(5-8)21(22)23/h2-6H,1H3,(H,16,17)(H,19,24)/b15-6+

Standard InChI Key:  VDCKSZZWECWFSY-GIDUJCDVSA-N

Alternative Forms

1. Parent:

   

   ALA1990685

   4-{[(E)-(4-chloro-3-nitrophenyl)methylidene]amino}-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol

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: 363.79

Molecular Weight (Monoisotopic): 363.0305

AlogP: 2.71

#Rotatable Bonds: 4

Polar Surface Area: 114.89

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.88

CX Basic pKa: 2.70

CX LogP: 2.07

CX LogD: 1.48

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.32

Np Likeness Score: -2.71

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays