SID14740594

ID: ALA1607835

Chembl Id: CHEMBL1607835

Cas Number: 349620-94-6

PubChem CID: 1018257

Max Phase: Preclinical

Molecular Formula: C15H18N2O4S2

Molecular Weight: 354.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1

Standard InChI:  InChI=1S/C15H18N2O4S2/c1-12-2-6-15(7-3-12)23(20,21)17-11-10-13-4-8-14(9-5-13)22(16,18)19/h2-9,17H,10-11H2,1H3,(H2,16,18,19)

Standard InChI Key:  YLZSJBGBKOINMC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1607835

   4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]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: 354.45

Molecular Weight (Monoisotopic): 354.0708

AlogP: 1.16

#Rotatable Bonds: 6

Polar Surface Area: 106.33

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.00

CX Basic pKa: ┄

CX LogP: 1.94

CX LogD: 1.93

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.81

Np Likeness Score: -1.39

References

1. PubChem BioAssay data set, 

2. Al-Rashida M, Ejaz SA, Ali S, Shaukat A, Hamayoun M, Ahmed M, Iqbal J..  (2015)  Diarylsulfonamides and their bioisosteres as dual inhibitors of alkaline phosphatase and carbonic anhydrase: Structure activity relationship and molecular modelling studies.,  23  (10): [PMID:25865133] [10.1016/j.bmc.2015.03.054]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays