SID22401773

ID: ALA3199655

Chembl Id: CHEMBL3199655

PubChem CID: 6885220

Max Phase: Preclinical

Molecular Formula: C14H9ClN6O2S

Molecular Weight: 360.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1cc(/C=N/n2c(S)nnc2-c2cccnc2)ccc1Cl

Standard InChI:  InChI=1S/C14H9ClN6O2S/c15-11-4-3-9(6-12(11)21(22)23)7-17-20-13(18-19-14(20)24)10-2-1-5-16-8-10/h1-8H,(H,19,24)/b17-7+

Standard InChI Key:  VVPYYJQFVRBOMD-REZTVBANSA-N

Alternative Forms

1. Parent:

   

   ALA3199655

   4-{[(E)-(4-chloro-3-nitrophenyl)methylidene]amino}-5-(3-pyridinyl)-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: 360.79

Molecular Weight (Monoisotopic): 360.0196

AlogP: 3.07

#Rotatable Bonds: 4

Polar Surface Area: 99.10

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.86

CX Basic pKa: 3.84

CX LogP: 2.49

CX LogD: 1.90

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.33

Np Likeness Score: -2.56

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays