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

ID: ALA3931900

Chembl Id: CHEMBL3931900

PubChem CID: 24803964

Max Phase: Preclinical

Molecular Formula: C32H40N4O6S2

Molecular Weight: 640.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(S(=O)(=O)NC(=O)Nc2ccc3c(c2)CCN(C(=O)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC3)cc1

Standard InChI:  InChI=1S/C32H40N4O6S2/c1-31(2,3)24-8-13-27(14-9-24)43(39,40)34-29(37)33-26-12-7-22-17-19-36(20-18-23(22)21-26)30(38)35-44(41,42)28-15-10-25(11-16-28)32(4,5)6/h7-16,21H,17-20H2,1-6H3,(H,35,38)(H2,33,34,37)

Standard InChI Key:  HRMCSSKYZYSALC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3931900

   N-(4-tert-butylphenyl)sulfonyl-7-[(4-tert-butylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-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: 640.83

Molecular Weight (Monoisotopic): 640.2389

AlogP: 5.29

#Rotatable Bonds: 5

Polar Surface Area: 141.75

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.52

CX Basic pKa:

CX LogP: 6.33

CX LogD: 4.44

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.35

Np Likeness Score: -1.06

References

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

Source

Source(1):

• Patent Bioactivity Data