5-(2-chloro-4-methylphenyl)-3-phenyl-1,2,4-oxadiazole

ID: ALA261123

Chembl Id: CHEMBL261123

Cas Number: 796108-95-7

PubChem CID: 2056784

Max Phase: Preclinical

Molecular Formula: C15H11ClN2O

Molecular Weight: 270.72

Molecule Type: Small molecule

Names and Identifiers

Synonyms: CID 2056784 | 5-(2-chloro-4-methylphenyl)-3-phenyl-1,2,4-oxadiazole|SMR000092530|MLS000115426|CHEMBL261123|BDBM39048|cid_2056784|HMS2255H16|AKOS001091778|CID 2056784|796108-95-7|PD148564|EN300-26868510|Z57056179|5-(2-chloro-4-methyl-phenyl)-3-phenyl-1,2,4-oxadiazole|5-(2-chloranyl-4-methyl-phenyl)-3-phenyl-1,2,4-oxadiazole

Canonical SMILES:  Cc1ccc(-c2nc(-c3ccccc3)no2)c(Cl)c1

Standard InChI:  InChI=1S/C15H11ClN2O/c1-10-7-8-12(13(16)9-10)15-17-14(18-19-15)11-5-3-2-4-6-11/h2-9H,1H3

Standard InChI Key:  VKXJIEMSZDBZKJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA261123

   5-(2-Chloro-4-methylphenyl)-3-phenyl-1,2,4-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: 270.72

Molecular Weight (Monoisotopic): 270.0560

AlogP: 4.37

#Rotatable Bonds: 2

Polar Surface Area: 38.92

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.26

CX LogD: 5.26

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.69

Np Likeness Score: -1.98

References

1. Auld DS, Southall NT, Jadhav A, Johnson RL, Diller DJ, Simeonov A, Austin CP, Inglese J..  (2008)  Characterization of chemical libraries for luciferase inhibitory activity.,  51  (8): [PMID:18363348] [10.1021/jm701302v]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays