N-[(4-methylphenyl)sulfonyl]-5-[({[(4-methylphenyl)sulfonyl]amino}carbonyl)amino]-1,3-dihydro-2H-isoindole-2-carboxamide

ID: ALA3980134

Chembl Id: CHEMBL3980134

PubChem CID: 24762241

Max Phase: Preclinical

Molecular Formula: C24H24N4O6S2

Molecular Weight: 528.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc3c(c2)CN(C(=O)NS(=O)(=O)c2ccc(C)cc2)C3)cc1

Standard InChI:  InChI=1S/C24H24N4O6S2/c1-16-3-9-21(10-4-16)35(31,32)26-23(29)25-20-8-7-18-14-28(15-19(18)13-20)24(30)27-36(33,34)22-11-5-17(2)6-12-22/h3-13H,14-15H2,1-2H3,(H,27,30)(H2,25,26,29)

Standard InChI Key:  SPUDJXUKNCSCHD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3980134

   N-(4-methylphenyl)sulfonyl-5-[(4-methylphenyl)sulfonylcarbamoylamino]-1,3-dihydroisoindole-2-carboxamide

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: 528.61

Molecular Weight (Monoisotopic): 528.1137

AlogP: 3.23

#Rotatable Bonds: 5

Polar Surface Area: 141.75

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.51

CX Basic pKa:

CX LogP: 3.69

CX LogD: 1.80

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.46

Np Likeness Score: -1.15

References

1.  (2009)  Ion channel modulators and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data