N-[(4-Methoxyphenyl)sulfonyl]-7-({[(4-methoxyphenyl)sulfonyl]-carbamoyl}amino)-1,2,4,5-tetrahydro-3H-3-benzazepine-3-carboxamide

ID: ALA3974079

Chembl Id: CHEMBL3974079

PubChem CID: 24803634

Max Phase: Preclinical

Molecular Formula: C26H28N4O8S2

Molecular Weight: 588.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)NC(=O)Nc2ccc3c(c2)CCN(C(=O)NS(=O)(=O)c2ccc(OC)cc2)CC3)cc1

Standard InChI:  InChI=1S/C26H28N4O8S2/c1-37-21-5-9-23(10-6-21)39(33,34)28-25(31)27-20-4-3-18-13-15-30(16-14-19(18)17-20)26(32)29-40(35,36)24-11-7-22(38-2)8-12-24/h3-12,17H,13-16H2,1-2H3,(H,29,32)(H2,27,28,31)

Standard InChI Key:  CWNXRBNVVZOSLI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3974079

   n-[(4-Methoxyphenyl)sulfonyl]-7-({[(4-methoxyphenyl)sulfonyl]-carbamoyl}amino)-1,2,4,5-tetrahydro-3h-3-benzazepine-3-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: 588.66

Molecular Weight (Monoisotopic): 588.1349

AlogP: 2.71

#Rotatable Bonds: 7

Polar Surface Area: 160.21

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.52

CX Basic pKa:

CX LogP: 2.92

CX LogD: 1.04

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.38

Np Likeness Score: -1.02

References

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

Source

Source(1):

• Patent Bioactivity Data