2-Phenyl-benzothiazol-6-ol

ID: ALA47361

Chembl Id: CHEMBL47361

Cas Number: 33670-44-9

PubChem CID: 10466286

Max Phase: Preclinical

Molecular Formula: C13H9NOS

Molecular Weight: 227.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc2nc(-c3ccccc3)sc2c1

Standard InChI:  InChI=1S/C13H9NOS/c15-10-6-7-11-12(8-10)16-13(14-11)9-4-2-1-3-5-9/h1-8,15H

Standard InChI Key:  QCYZKBYUZYTYEC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA47361

   2-Phenylbenzo[d]thiazol-6-ol

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: 227.29

Molecular Weight (Monoisotopic): 227.0405

AlogP: 3.67

#Rotatable Bonds: 1

Polar Surface Area: 33.12

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.23

CX Basic pKa: 2.30

CX LogP: 3.83

CX LogD: 3.83

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.69

Np Likeness Score: -1.41

References

1. Stevens MF, McCall CJ, Lelieveld P, Alexander P, Richter A, Davies DE..  (1994)  Structural studies on bioactive compounds. 23. Synthesis of polyhydroxylated 2-phenylbenzothiazoles and a comparison of their cytotoxicities and pharmacological properties with genistein and quercetin.,  37  (11): [PMID:8201603] [10.1021/jm00037a020]

2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds,  [10.6019/CHEMBL3301361]

3.  (2013)  In vivo imaging of sulfotransferases, 

Source

Source(3):

• Scientific Literature
• AstraZeneca Deposited Data
• Patent Bioactivity Data