N-Butyloxycarbonyl-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl-methyl)-phenyl]-5-iso-butyl-thiophene-2-sulfonamide

ID: ALA1165496

Chembl Id: CHEMBL1165496

Max Phase: Preclinical

Molecular Formula: C24H31N3O6S2

Molecular Weight: 521.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2C(=O)CN(C)C2=O)cc1

Standard InChI:  InChI=1S/C24H31N3O6S2/c1-5-6-11-33-23(29)25-35(31,32)22-20(13-19(34-22)12-16(2)3)18-9-7-17(8-10-18)14-27-21(28)15-26(4)24(27)30/h7-10,13,16H,5-6,11-12,14-15H2,1-4H3,(H,25,29)

Standard InChI Key:  KTVAKYJUYIFQFY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1165496

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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: 521.66

Molecular Weight (Monoisotopic): 521.1654

AlogP: 4.22

#Rotatable Bonds: 10

Polar Surface Area: 113.09

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.61

CX Basic pKa: ┄

CX LogP: 4.68

CX LogD: 3.74

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -0.77

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