SID858509

ID: ALA1576795

Chembl Id: CHEMBL1576795

Cas Number: 74822-88-1

PubChem CID: 156525

Max Phase: Preclinical

Molecular Formula: C15H11N5OS

Molecular Weight: 309.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2[nH]c(CSc3nnc(-c4ccncc4)o3)nc2c1

Standard InChI:  InChI=1S/C15H11N5OS/c1-2-4-12-11(3-1)17-13(18-12)9-22-15-20-19-14(21-15)10-5-7-16-8-6-10/h1-8H,9H2,(H,17,18)

Standard InChI Key:  MITPHGWLWUXYQO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1576795

   1H-Benzimidazole, 2-(((5-(4-pyridinyl)-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: 309.35

Molecular Weight (Monoisotopic): 309.0684

AlogP: 3.30

#Rotatable Bonds: 4

Polar Surface Area: 80.49

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.58

CX Basic pKa: 5.15

CX LogP: 1.85

CX LogD: 1.84

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.58

Np Likeness Score: -2.29

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