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

ID: ALA2273068

Chembl Id: CHEMBL2273068

PubChem CID: 14976096

Max Phase: Preclinical

Molecular Formula: C17H13ClN4OS

Molecular Weight: 356.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2[nH]c(CSc3nnc(-c4ccc(Cl)cc4)o3)nc2c1

Standard InChI:  InChI=1S/C17H13ClN4OS/c1-10-2-7-13-14(8-10)20-15(19-13)9-24-17-22-21-16(23-17)11-3-5-12(18)6-4-11/h2-8H,9H2,1H3,(H,19,20)

Standard InChI Key:  ANLRWQCIMQYDIX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2273068

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

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: 356.84

Molecular Weight (Monoisotopic): 356.0499

AlogP: 4.87

#Rotatable Bonds: 4

Polar Surface Area: 67.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.85

CX Basic pKa: 5.57

CX LogP: 4.18

CX LogD: 4.18

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.53

Np Likeness Score: -2.42

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