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N-Butyloxycarbonyl-3-[4-(thiophene-3-ylmethyl)-phenyl]-5-iso-butylthiophene-2-sulfonamide ID: ALA1164322
Chembl Id: CHEMBL1164322
PubChem CID: 10051309
Max Phase: Preclinical
Molecular Formula: C24H29NO4S3
Molecular Weight: 491.70
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cc2ccsc2)cc1
Standard InChI: InChI=1S/C24H29NO4S3/c1-4-5-11-29-24(26)25-32(27,28)23-22(15-21(31-23)13-17(2)3)20-8-6-18(7-9-20)14-19-10-12-30-16-19/h6-10,12,15-17H,4-5,11,13-14H2,1-3H3,(H,25,26)
Standard InChI Key: CUYVPDWATVUSCU-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 491.70Molecular Weight (Monoisotopic): 491.1259AlogP: 6.48#Rotatable Bonds: 10Polar Surface Area: 72.47Molecular Species: ACIDHBA: 6HBD: 1#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 4.61CX Basic pKa: ┄CX LogP: 7.80CX LogD: 6.86Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.33Np Likeness Score: -0.86
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 ]