SID57287621

ID: ALA1711919

Chembl Id: CHEMBL1711919

PubChem CID: 22416233

Max Phase: Preclinical

Molecular Formula: C14H11NO2S

Molecular Weight: 257.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(-n2sc3ccccc3c2=O)c1

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

Standard InChI Key:  OTXSJKFJDSAKGO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1711919

   2-(3-Methoxyphenyl)-1,2-benzothiazol-3-one

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: 3.06

#Rotatable Bonds: 2

Polar Surface Area: 31.23

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.08

CX LogD: 3.08

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.71

Np Likeness Score: -1.18

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Dahl R, Bravo Y, Sharma V, Ichikawa M, Dhanya RP, Hedrick M, Brown B, Rascon J, Vicchiarelli M, Mangravita-Novo A, Yang L, Stonich D, Su Y, Smith LH, Sergienko E, Freeze HH, Cosford ND..  (2011)  Potent, selective, and orally available benzoisothiazolone phosphomannose isomerase inhibitors as probes for congenital disorder of glycosylation Ia.,  54  (10): [PMID:21539312] [10.1021/jm101401a]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays