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

ID: ALA3894248

Chembl Id: CHEMBL3894248

PubChem CID: 58015353

Max Phase: Preclinical

Molecular Formula: C25H27N3O5S2

Molecular Weight: 513.64

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H27N3O5S2/c1-18-3-9-23(10-4-18)34(30,31)27-25(29)26-22-8-7-20-13-15-28(16-14-21(20)17-22)35(32,33)24-11-5-19(2)6-12-24/h3-12,17H,13-16H2,1-2H3,(H2,26,27,29)

Standard InChI Key:  LCYNQRWDXXZTLK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3894248

   1-(4-Methylphenyl)sulfonyl-3-[3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]urea

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: 513.64

Molecular Weight (Monoisotopic): 513.1392

AlogP: 3.60

#Rotatable Bonds: 5

Polar Surface Area: 112.65

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.60

CX Basic pKa:

CX LogP: 4.61

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.54

Np Likeness Score: -1.46

References

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

Source

Source(1):

• Patent Bioactivity Data