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

ID: ALA3955143

Chembl Id: CHEMBL3955143

PubChem CID: 24803789

Max Phase: Preclinical

Molecular Formula: C26H28N4O6S2

Molecular Weight: 556.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc3c(c2)CCN(C(=O)NS(=O)(=O)c2ccc(C)cc2)CC3)cc1

Standard InChI:  InChI=1S/C26H28N4O6S2/c1-18-3-9-23(10-4-18)37(33,34)28-25(31)27-22-8-7-20-13-15-30(16-14-21(20)17-22)26(32)29-38(35,36)24-11-5-19(2)6-12-24/h3-12,17H,13-16H2,1-2H3,(H,29,32)(H2,27,28,31)

Standard InChI Key:  XHVZHQXFJHMHSE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3955143

   N-[(4-methylphenyl)sulfonyl]-7-[({[(4-methylphenyl)sulfonyl]amino}carbonyl)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: 556.67

Molecular Weight (Monoisotopic): 556.1450

AlogP: 3.31

#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: 3.52

CX Basic pKa:

CX LogP: 4.26

CX LogD: 2.38

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.44

Np Likeness Score: -1.14

References

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

Source

Source(1):

• Patent Bioactivity Data