N-Butyloxycarbonyl-3-[4-(1-methyl-1H-imidazole-2-carbonyl)-phenyl]-5-iso-butylthiophene-2-sulfonamide

ID: ALA1165175

Chembl Id: CHEMBL1165175

PubChem CID: 11755831

Max Phase: Preclinical

Molecular Formula: C24H29N3O5S2

Molecular Weight: 503.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)c2nccn2C)cc1

Standard InChI:  InChI=1S/C24H29N3O5S2/c1-5-6-13-32-24(29)26-34(30,31)23-20(15-19(33-23)14-16(2)3)17-7-9-18(10-8-17)21(28)22-25-11-12-27(22)4/h7-12,15-16H,5-6,13-14H2,1-4H3,(H,26,29)

Standard InChI Key:  RFLIREKKSWWLCP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1165175

   butyl N-[3-[4-(1-methylimidazole-2-carbonyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

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: 503.65

Molecular Weight (Monoisotopic): 503.1549

AlogP: 4.79

#Rotatable Bonds: 10

Polar Surface Area: 107.36

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.69

CX Basic pKa: 3.80

CX LogP: 5.57

CX LogD: 4.93

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -0.84

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