SID24793711

ID: ALA1313843

Chembl Id: CHEMBL1313843

PubChem CID: 776934

Max Phase: Preclinical

Molecular Formula: C14H15NO3S

Molecular Weight: 277.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(O)ccc(NS(=O)(=O)c2ccccc2)c1C

Standard InChI:  InChI=1S/C14H15NO3S/c1-10-11(2)14(16)9-8-13(10)15-19(17,18)12-6-4-3-5-7-12/h3-9,15-16H,1-2H3

Standard InChI Key:  HVMIMYQWERMEDB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1313843

   N-(4-hydroxy-2,3-dimethylphenyl)benzenesulfonamide

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: 277.35

Molecular Weight (Monoisotopic): 277.0773

AlogP: 2.81

#Rotatable Bonds: 3

Polar Surface Area: 66.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.13

CX Basic pKa: ┄

CX LogP: 3.18

CX LogD: 3.12

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.85

Np Likeness Score: -1.03

References

1. PubChem BioAssay data set, 

2. Rouhana J, Hoh F, Estaran S, Henriquet C, Boublik Y, Kerkour A, Trouillard R, Martinez J, Pugnière M, Padilla A, Chavanieu A..  (2013)  Fragment-based identification of a locus in the Sec7 domain of Arno for the design of protein-protein interaction inhibitors.,  56  (21): [PMID:24112024] [10.1021/jm4009357]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays