N-Butyloxycarbonyl-3-[4-(oxazole-2-carbonyl)-phenyl]-5-iso-butylthiophene-2-sulfonamide

ID: ALA1165260

Chembl Id: CHEMBL1165260

PubChem CID: 10345471

Max Phase: Preclinical

Molecular Formula: C23H26N2O6S2

Molecular Weight: 490.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)c2ncco2)cc1

Standard InChI:  InChI=1S/C23H26N2O6S2/c1-4-5-11-31-23(27)25-33(28,29)22-19(14-18(32-22)13-15(2)3)16-6-8-17(9-7-16)20(26)21-24-10-12-30-21/h6-10,12,14-15H,4-5,11,13H2,1-3H3,(H,25,27)

Standard InChI Key:  INEVLYSQGADGGJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1165260

   N-Butyloxycarbonyl-3-[4-(oxazole-2-carbonyl)-phenyl]-5-iso-butylthiophene-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: 490.60

Molecular Weight (Monoisotopic): 490.1232

AlogP: 5.05

#Rotatable Bonds: 10

Polar Surface Area: 115.57

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.61

CX Basic pKa: ┄

CX LogP: 5.71

CX LogD: 4.77

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -0.40

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