SID509865

ID: ALA1985820

Chembl Id: CHEMBL1985820

PubChem CID: 5779630

Max Phase: Preclinical

Molecular Formula: C16H13NO2

Molecular Weight: 251.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1/C=C/c1nc2ccccc2o1

Standard InChI:  InChI=1S/C16H13NO2/c1-18-14-8-4-2-6-12(14)10-11-16-17-13-7-3-5-9-15(13)19-16/h2-11H,1H3/b11-10+

Standard InChI Key:  JTPZLYMQGYHBGZ-ZHACJKMWSA-N

Alternative Forms

1. Parent:

   

   ALA1985820

   2-(2-Methoxystyryl)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: 251.29

Molecular Weight (Monoisotopic): 251.0946

AlogP: 4.01

#Rotatable Bonds: 3

Polar Surface Area: 35.26

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.21

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: -0.65

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays