SID24801572

ID: ALA1509336

Chembl Id: CHEMBL1509336

Cas Number: 6265-93-6

PubChem CID: 95754

Max Phase: Preclinical

Molecular Formula: C14H11NO2S

Molecular Weight: 257.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(-c2nc3ccccc3s2)c1O

Standard InChI:  InChI=1S/C14H11NO2S/c1-17-11-7-4-5-9(13(11)16)14-15-10-6-2-3-8-12(10)18-14/h2-8,16H,1H3

Standard InChI Key:  CKFLKUKQCSXXBI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1509336

   Phenol, 2-(2-benzothiazolyl)-6-methoxy-

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: 257.31

Molecular Weight (Monoisotopic): 257.0510

AlogP: 3.68

#Rotatable Bonds: 2

Polar Surface Area: 42.35

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.84

CX Basic pKa: 1.74

CX LogP: 3.68

CX LogD: 3.66

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.76

Np Likeness Score: -1.02

References

1. PubChem BioAssay data set, 

2. Khan KM, Rahim F, Halim SA, Taha M, Khan M, Perveen S, Zaheer-Ul-Haq, Mesaik MA, Iqbal Choudhary M..  (2011)  Synthesis of novel inhibitors of β-glucuronidase based on benzothiazole skeleton and study of their binding affinity by molecular docking.,  19  (14): [PMID:21684753] [10.1016/j.bmc.2011.05.052]

3. Chhabra M, Sinha S, Banerjee S, Paira P..  (2016)  An efficient green synthesis of 2-arylbenzothiazole analogues as potent antibacterial and anticancer agents.,  26  (1): [PMID:26590102] [10.1016/j.bmcl.2015.10.087]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays