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

ID: ALA3971544

Chembl Id: CHEMBL3971544

PubChem CID: 24803633

Max Phase: Preclinical

Molecular Formula: C24H22F2N4O6S2

Molecular Weight: 564.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2c(c1)CCN(C(=O)NS(=O)(=O)c1ccc(F)cc1)CC2)NS(=O)(=O)c1ccc(F)cc1

Standard InChI:  InChI=1S/C24H22F2N4O6S2/c25-18-2-7-21(8-3-18)37(33,34)28-23(31)27-20-6-1-16-11-13-30(14-12-17(16)15-20)24(32)29-38(35,36)22-9-4-19(26)5-10-22/h1-10,15H,11-14H2,(H,29,32)(H2,27,28,31)

Standard InChI Key:  MWEFCPUYRAUJEL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3971544

   n-[(4-Fluorophenyl)sulfonyl]-7-({[(4-fluorophenyl)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: 564.59

Molecular Weight (Monoisotopic): 564.0949

AlogP: 2.97

#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: 2.52

CX Basic pKa:

CX LogP: 3.52

CX LogD: 1.64

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.44

Np Likeness Score: -1.27

References

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

Source

Source(1):

• Patent Bioactivity Data