N-benzyl-7-(3-tosylureido)-4,5-dihydro-1H-benzo[d]azepine-3(2H)-carboxamide

ID: ALA3961121

Chembl Id: CHEMBL3961121

PubChem CID: 134155581

Max Phase: Preclinical

Molecular Formula: C26H28N4O4S

Molecular Weight: 492.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc3c(c2)CCN(C(=O)NCc2ccccc2)CC3)cc1

Standard InChI:  InChI=1S/C26H28N4O4S/c1-19-7-11-24(12-8-19)35(33,34)29-25(31)28-23-10-9-21-13-15-30(16-14-22(21)17-23)26(32)27-18-20-5-3-2-4-6-20/h2-12,17H,13-16,18H2,1H3,(H,27,32)(H2,28,29,31)

Standard InChI Key:  BKXDRHXLHBXMRX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3961121

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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: 492.60

Molecular Weight (Monoisotopic): 492.1831

AlogP: 3.82

#Rotatable Bonds: 5

Polar Surface Area: 107.61

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.60

CX Basic pKa:

CX LogP: 4.10

CX LogD: 3.16

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.50

Np Likeness Score: -1.61

References

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

Source

Source(1):

• Patent Bioactivity Data