N-Butyloxycarbonyl-3-[4-(3-methyl-2-oxoimidazolidin-1-yl-methyl)-phenyl]-5-iso-butylthiophene-2-sulfonamide

ID: ALA1163775

Chembl Id: CHEMBL1163775

PubChem CID: 10346138

Max Phase: Preclinical

Molecular Formula: C24H33N3O5S2

Molecular Weight: 507.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2CCN(C)C2=O)cc1

Standard InChI:  InChI=1S/C24H33N3O5S2/c1-5-6-13-32-23(28)25-34(30,31)22-21(15-20(33-22)14-17(2)3)19-9-7-18(8-10-19)16-27-12-11-26(4)24(27)29/h7-10,15,17H,5-6,11-14,16H2,1-4H3,(H,25,28)

Standard InChI Key:  RKRDUKYCQKZKPQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1163775

   butyl N-[3-[4-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]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: 507.68

Molecular Weight (Monoisotopic): 507.1862

AlogP: 4.70

#Rotatable Bonds: 10

Polar Surface Area: 96.02

Molecular Species: ACID

HBA: 6

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: 5.04

CX LogD: 4.10

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: -0.74

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