N-Butyloxycarbonyl-3-[4-(thiazole-2-ylmethyl)-phenyl]-5-iso-butyl-thiophene-2-sulfonamide

ID: ALA1164113

Chembl Id: CHEMBL1164113

PubChem CID: 9957319

Max Phase: Preclinical

Molecular Formula: C23H28N2O4S3

Molecular Weight: 492.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cc2nccs2)cc1

Standard InChI:  InChI=1S/C23H28N2O4S3/c1-4-5-11-29-23(26)25-32(27,28)22-20(15-19(31-22)13-16(2)3)18-8-6-17(7-9-18)14-21-24-10-12-30-21/h6-10,12,15-16H,4-5,11,13-14H2,1-3H3,(H,25,26)

Standard InChI Key:  PMTNHFJQZHFLNV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1164113

   N-Butyloxycarbonyl-3-[4-(thiazole-2-ylmethyl)-phenyl]-5-iso-butyl-thiophene-2-sulfonamide

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: 492.69

Molecular Weight (Monoisotopic): 492.1211

AlogP: 5.88

#Rotatable Bonds: 10

Polar Surface Area: 85.36

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.63

CX Basic pKa: 3.17

CX LogP: 6.40

CX LogD: 5.61

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: -0.85

References

1. Mahalingam AK, Wan Y, Murugaiah AM, Wallinder C, Wu X, Plouffe B, Botros M, Nyberg F, Hallberg A, Gallo-Payet N, Alterman M..  (2010)  Selective angiotensin II AT(2) receptor agonists with reduced CYP 450 inhibition.,  18  (12): [PMID:20493713] [10.1016/j.bmc.2010.03.064]

Source

Source(1):

• Scientific Literature