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

ID: ALA2273062

Chembl Id: CHEMBL2273062

PubChem CID: 14976099

Max Phase: Preclinical

Molecular Formula: C17H14N4S2

Molecular Weight: 338.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2[nH]c(CSc3nnc(-c4ccccc4)s3)nc2c1

Standard InChI:  InChI=1S/C17H14N4S2/c1-11-7-8-13-14(9-11)19-15(18-13)10-22-17-21-20-16(23-17)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,19)

Standard InChI Key:  LOJFQDWEYQJOQB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2273062

   2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-5-phenyl-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: 338.46

Molecular Weight (Monoisotopic): 338.0660

AlogP: 4.68

#Rotatable Bonds: 4

Polar Surface Area: 54.46

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.85

CX Basic pKa: 5.57

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.55

Np Likeness Score: -2.34

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