N-Butyloxycarbonyl-3-[4-(2-methyl-2H-pyrazole-3-carbonyl)-phenyl]-5-iso-butyl-thiophene-2-sulfonamide

ID: ALA1165261

Chembl Id: CHEMBL1165261

PubChem CID: 10391399

Max Phase: Preclinical

Molecular Formula: C24H29N3O5S2

Molecular Weight: 503.65

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)c2ccnn2C)cc1

Standard InChI:  InChI=1S/C24H29N3O5S2/c1-5-6-13-32-24(29)26-34(30,31)23-20(15-19(33-23)14-16(2)3)17-7-9-18(10-8-17)22(28)21-11-12-25-27(21)4/h7-12,15-16H,5-6,13-14H2,1-4H3,(H,26,29)

Standard InChI Key:  JFWXTKDXKPWLIL-UHFFFAOYSA-N

Associated Targets(non-human)

Angiotensin type II receptor (30 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 503.65Molecular Weight (Monoisotopic): 503.1549AlogP: 4.79#Rotatable Bonds: 10
Polar Surface Area: 107.36Molecular Species: ACIDHBA: 8HBD: 1
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 4.61CX Basic pKa: 1.22CX LogP: 5.73CX LogD: 4.80
Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.31Np Likeness Score: -0.89

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