SID7973716

ID: ALA1521374

Chembl Id: CHEMBL1521374

Cas Number: 74822-64-3

PubChem CID: 156524

Max Phase: Preclinical

Molecular Formula: C16H12N4OS

Molecular Weight: 308.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)cc1

Standard InChI:  InChI=1S/C16H12N4OS/c1-2-6-11(7-3-1)15-19-20-16(21-15)22-10-14-17-12-8-4-5-9-13(12)18-14/h1-9H,10H2,(H,17,18)

Standard InChI Key:  LZDXZPOBLINBEO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1521374

   1H-Benzimidazole, 2-(((5-phenyl-1,3,4-oxadiazol-2-yl)thio)methyl)-

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: 308.37

Molecular Weight (Monoisotopic): 308.0732

AlogP: 3.91

#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: 11.58

CX Basic pKa: 5.15

CX LogP: 3.06

CX LogD: 3.06

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.58

Np Likeness Score: -2.16

References

1. PubChem BioAssay data set, 

2. 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(2):

• Scientific Literature
• PubChem BioAssays