SID4260863

ID: ALA1466997

Chembl Id: CHEMBL1466997

Cas Number: 24613-96-5

PubChem CID: 723043

Max Phase: Preclinical

Molecular Formula: C16H10N2O

Molecular Weight: 246.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2nc(-c3nc4ccccc4o3)ccc2c1

Standard InChI:  InChI=1S/C16H10N2O/c1-2-6-12-11(5-1)9-10-14(17-12)16-18-13-7-3-4-8-15(13)19-16/h1-10H

Standard InChI Key:  LEYACHSFIUEDPZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1466997

   2-Quinolin-2-yl-1,3-benzoxazole

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: 246.27

Molecular Weight (Monoisotopic): 246.0793

AlogP: 4.04

#Rotatable Bonds: 1

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: 3.89

CX LogD: 3.89

Aromatic Rings: 4

Heavy Atoms: 19

QED Weighted: 0.51

Np Likeness Score: -0.98

References

1. PubChem BioAssay data set, 

2. HISANO T, ICHIKAWA M, TSUMOTO K, TASAKI M.  (1992)  Synthesis of benzoxazoles, benzothiazoles and benzimidazoles and evaluation of their antifungal, insecticidal and herbicidal activities.,  30  (8): [10.1248/cpb.30.2996]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays