N-Butyloxycarbonyl-3-[4-(piperidin-4-one-1-ylmethyl)-phenyl]-5-iso-butyl-thiophene-2-sulfonamide

ID: ALA1165729

Chembl Id: CHEMBL1165729

PubChem CID: 46907082

Max Phase: Preclinical

Molecular Formula: C25H34N2O5S2

Molecular Weight: 506.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2CCC(=O)CC2)cc1

Standard InChI:  InChI=1S/C25H34N2O5S2/c1-4-5-14-32-25(29)26-34(30,31)24-23(16-22(33-24)15-18(2)3)20-8-6-19(7-9-20)17-27-12-10-21(28)11-13-27/h6-9,16,18H,4-5,10-15,17H2,1-3H3,(H,26,29)

Standard InChI Key:  ITYQDBWXEGHHGW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1165729

   butyl N-[5-(2-methylpropyl)-3-[4-[(4-oxopiperidin-1-yl)methyl]phenyl]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: 506.69

Molecular Weight (Monoisotopic): 506.1909

AlogP: 4.99

#Rotatable Bonds: 10

Polar Surface Area: 92.78

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.60

CX Basic pKa: 6.72

CX LogP: 4.63

CX LogD: 4.87

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -0.59

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