SID17506847

ID: ALA1383315

Chembl Id: CHEMBL1383315

PubChem CID: 2944628

Max Phase: Preclinical

Molecular Formula: C22H21N3O5S

Molecular Weight: 439.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C)c(NC(=O)c2ccccc2NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1

Standard InChI:  InChI=1S/C22H21N3O5S/c1-14-8-9-15(2)20(12-14)23-22(26)18-6-4-5-7-19(18)24-31(29,30)21-13-17(25(27)28)11-10-16(21)3/h4-13,24H,1-3H3,(H,23,26)

Standard InChI Key:  MENIIXYXSODVSN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1383315

   N-(2,5-dimethylphenyl)-2-{[(2-methyl-5-nitrophenyl)sulfonyl]amino}benzamide

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: 439.49

Molecular Weight (Monoisotopic): 439.1202

AlogP: 4.57

#Rotatable Bonds: 6

Polar Surface Area: 118.41

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.84

CX Basic pKa: ┄

CX LogP: 5.03

CX LogD: 4.52

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: -2.18

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3.  (2014)  Pyrazole compound and pharmaceutical use thereof, 

Source

Source(2):

• PubChem BioAssays
• BindingDB Database