5-(furan-2-yl)-3-(pyridin-4-yl)-1,2,4-oxadiazole

ID: ALA472931

Chembl Id: CHEMBL472931

Cas Number: 420812-13-1

PubChem CID: 699742

Max Phase: Preclinical

Molecular Formula: C11H7N3O2

Molecular Weight: 213.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1coc(-c2nc(-c3ccncc3)no2)c1

Standard InChI:  InChI=1S/C11H7N3O2/c1-2-9(15-7-1)11-13-10(14-16-11)8-3-5-12-6-4-8/h1-7H

Standard InChI Key:  FEDNOYAGHHUWBI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA472931

   4-(5-Furan-2-yl-[1,2,4]oxadiazol-3-yl)-pyridine

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: 213.20

Molecular Weight (Monoisotopic): 213.0538

AlogP: 2.39

#Rotatable Bonds: 2

Polar Surface Area: 64.95

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.64

CX LogP: 2.02

CX LogD: 2.02

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.65

Np Likeness Score: -2.25

References

1. Auld DS, Zhang YQ, Southall NT, Rai G, Landsman M, MacLure J, Langevin D, Thomas CJ, Austin CP, Inglese J..  (2009)  A basis for reduced chemical library inhibition of firefly luciferase obtained from directed evolution.,  52  (5): [PMID:19215089] [10.1021/jm8014525]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays