2-(3-chlorophenyl)-5-((5-methyl-1H-benzo[d]imidazol-2-yl)methylthio)-1,3,4-thiadiazole

ID: ALA2273061

Chembl Id: CHEMBL2273061

PubChem CID: 14976100

Max Phase: Preclinical

Molecular Formula: C17H13ClN4S2

Molecular Weight: 372.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2[nH]c(CSc3nnc(-c4cccc(Cl)c4)s3)nc2c1

Standard InChI:  InChI=1S/C17H13ClN4S2/c1-10-5-6-13-14(7-10)20-15(19-13)9-23-17-22-21-16(24-17)11-3-2-4-12(18)8-11/h2-8H,9H2,1H3,(H,19,20)

Standard InChI Key:  BXMGEXIORVWUBS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2273061

   2-(3-chlorophenyl)-5-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole

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: 372.91

Molecular Weight (Monoisotopic): 372.0270

AlogP: 5.34

#Rotatable Bonds: 4

Polar Surface Area: 54.46

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.85

CX Basic pKa: 5.57

CX LogP: 4.98

CX LogD: 4.97

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.49

Np Likeness Score: -2.59

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