3-((5-methyl-1H-benzo[d]imidazol-2-yl)methylthio)-5-phenyl-4H-1,2,4-triazol-4-amine

ID: ALA2273055

Chembl Id: CHEMBL2273055

PubChem CID: 14976102

Max Phase: Preclinical

Molecular Formula: C17H16N6S

Molecular Weight: 336.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2[nH]c(CSc3nnc(-c4ccccc4)n3N)nc2c1

Standard InChI:  InChI=1S/C17H16N6S/c1-11-7-8-13-14(9-11)20-15(19-13)10-24-17-22-21-16(23(17)18)12-5-3-2-4-6-12/h2-9H,10,18H2,1H3,(H,19,20)

Standard InChI Key:  BLBPZLSMCFQIJK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2273055

   3-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-5-phenyl-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: 336.42

Molecular Weight (Monoisotopic): 336.1157

AlogP: 3.14

#Rotatable Bonds: 4

Polar Surface Area: 85.41

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.85

CX Basic pKa: 5.57

CX LogP: 2.55

CX LogD: 2.55

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.44

Np Likeness Score: -2.57

References

1. Mishra L, Singh VK, Dubey NK, Mishra AK..  (1993)  Synthesis and fungicidal activity of some 5-membered heterocyclic derivatives containing benzimidazoles.,  57  (6): [PMID:7763889] [10.1271/bbb.57.989]

Source

Source(1):

• Scientific Literature