SID57287637

ID: ALA1714438

Chembl Id: CHEMBL1714438

Cas Number: 106595-93-1

PubChem CID: 25181216

Max Phase: Preclinical

Molecular Formula: C15H14N2OS

Molecular Weight: 270.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(-n2sc3ccccc3c2=O)cc1

Standard InChI:  InChI=1S/C15H14N2OS/c1-16(2)11-7-9-12(10-8-11)17-15(18)13-5-3-4-6-14(13)19-17/h3-10H,1-2H3

Standard InChI Key:  NSHFHKAMHZBLGC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1714438

   2-(4-(Dimethylamino)phenyl)benzo[d]isothiazol-3(2H)-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: 270.36

Molecular Weight (Monoisotopic): 270.0827

AlogP: 3.12

#Rotatable Bonds: 2

Polar Surface Area: 25.24

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.08

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: -1.29

References

1. PubChem BioAssay data set, 

2. 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]

3. Bravo Y, Teriete P, Dhanya RP, Dahl R, Lee PS, Kiffer-Moreira T, Ganji SR, Sergienko E, Smith LH, Farquharson C, Millán JL, Cosford ND..  (2014)  Design, synthesis and evaluation of benzoisothiazolones as selective inhibitors of PHOSPHO1.,  24  (17): [PMID:25124115] [10.1016/j.bmcl.2014.07.013]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays