SID14723111

ID: ALA1469904

Chembl Id: CHEMBL1469904

PubChem CID: 884367

Max Phase: Preclinical

Molecular Formula: C15H11NO2S

Molecular Weight: 269.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc(-c2csc(-c3ccccc3)n2)cc1O

Standard InChI:  InChI=1S/C15H11NO2S/c17-13-7-6-11(8-14(13)18)12-9-19-15(16-12)10-4-2-1-3-5-10/h1-9,17-18H

Standard InChI Key:  AGJQGDJGTQPQML-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1469904

   4-(2-Phenyl-1,3-thiazol-4-yl)benzene-1,2-diol

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: 269.33

Molecular Weight (Monoisotopic): 269.0510

AlogP: 3.89

#Rotatable Bonds: 2

Polar Surface Area: 53.35

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.87

CX Basic pKa: 1.59

CX LogP: 4.08

CX LogD: 4.07

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.69

Np Likeness Score: -0.83

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays