N-Butyloxycarbonyl-3-[4-(5-trifluoromethyl-[1,3,4]-oxadiazol-2-ylmethyl)-phenyl]-5-iso-butylthiophene-2-sulfonamid

ID: ALA1164532

Chembl Id: CHEMBL1164532

PubChem CID: 10347398

Max Phase: Preclinical

Molecular Formula: C23H26F3N3O5S2

Molecular Weight: 545.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cc2nnc(C(F)(F)F)o2)cc1

Standard InChI:  InChI=1S/C23H26F3N3O5S2/c1-4-5-10-33-22(30)29-36(31,32)20-18(13-17(35-20)11-14(2)3)16-8-6-15(7-9-16)12-19-27-28-21(34-19)23(24,25)26/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,29,30)

Standard InChI Key:  JTVKEJQLTFXNEW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1164532

   butyl N-[5-(2-methylpropyl)-3-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-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: 545.61

Molecular Weight (Monoisotopic): 545.1266

AlogP: 5.82

#Rotatable Bonds: 10

Polar Surface Area: 111.39

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.61

CX Basic pKa: ┄

CX LogP: 6.12

CX LogD: 5.18

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: -0.85

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