N-Butyloxycarbonyl-3-[4-(6-oxo-6H-pyrimidin-1-ylmethyl)-phenyl]-5-iso-butylthiophene-2-sulfonamide

ID: ALA1164105

Chembl Id: CHEMBL1164105

PubChem CID: 46907081

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(Cn2cnccc2=O)cc1

Standard InChI:  InChI=1S/C24H29N3O5S2/c1-4-5-12-32-24(29)26-34(30,31)23-21(14-20(33-23)13-17(2)3)19-8-6-18(7-9-19)15-27-16-25-11-10-22(27)28/h6-11,14,16-17H,4-5,12-13,15H2,1-3H3,(H,26,29)

Standard InChI Key:  HNEIYEXOXGCZIY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1164105

   butyl N-[5-(2-methylpropyl)-3-[4-[(6-oxopyrimidin-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: 503.65

Molecular Weight (Monoisotopic): 503.1549

AlogP: 4.43

#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: 4.61

CX Basic pKa: 1.50

CX LogP: 5.34

CX LogD: 4.41

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.41

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