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

ID: ALA2273065

Chembl Id: CHEMBL2273065

PubChem CID: 9973602

Max Phase: Preclinical

Molecular Formula: C15H11N5S2

Molecular Weight: 325.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2[nH]c(CSc3nnc(-c4ccncc4)s3)nc2c1

Standard InChI:  InChI=1S/C15H11N5S2/c1-2-4-12-11(3-1)17-13(18-12)9-21-15-20-19-14(22-15)10-5-7-16-8-6-10/h1-8H,9H2,(H,17,18)

Standard InChI Key:  DZFNDOHXVAKTJK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2273065

   2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-pyridin-4-yl-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: 325.42

Molecular Weight (Monoisotopic): 325.0456

AlogP: 3.77

#Rotatable Bonds: 4

Polar Surface Area: 67.35

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.58

CX Basic pKa: 5.15

CX LogP: 2.64

CX LogD: 2.64

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.58

Np Likeness Score: -2.32

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