SID17386131

ID: ALA1312991

Chembl Id: CHEMBL1312991

PubChem CID: 4638497

Max Phase: Preclinical

Molecular Formula: C20H26ClN3O4S2

Molecular Weight: 472.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)N2CCN(C)CC2)c(C)c1N(C)S(=O)(=O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C20H26ClN3O4S2/c1-15-5-10-19(30(27,28)24-13-11-22(3)12-14-24)16(2)20(15)23(4)29(25,26)18-8-6-17(21)7-9-18/h5-10H,11-14H2,1-4H3

Standard InChI Key:  RXVXNNJBPJMSKS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1312991

   4-chloro-N-[2,6-dimethyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-methylbenzenesulfonamide

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: 472.03

Molecular Weight (Monoisotopic): 471.1053

AlogP: 2.72

#Rotatable Bonds: 5

Polar Surface Area: 78.00

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.06

CX LogP: 3.22

CX LogD: 3.20

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -1.75

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays