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A-seco-4,12-dienolean-N-hydroxy-3-amide-28-methyl ester ID: ALA4472548
Chembl Id: CHEMBL4472548
PubChem CID: 155535380
Max Phase: Preclinical
Molecular Formula: C31H49NO4
Molecular Weight: 499.74
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C(=O)OC)CC[C@]32C)[C@@]1(C)CCC(=O)NO
Standard InChI: InChI=1S/C31H49NO4/c1-20(2)21-11-14-30(7)24(28(21,5)13-12-25(33)32-35)10-9-22-23-19-27(3,4)15-17-31(23,26(34)36-8)18-16-29(22,30)6/h9,21,23-24,35H,1,10-19H2,2-8H3,(H,32,33)/t21-,23-,24+,28-,29+,30+,31-/m0/s1
Standard InChI Key: YRKMETADRVHYJF-AXADIUTASA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 499.74Molecular Weight (Monoisotopic): 499.3662AlogP: 7.00#Rotatable Bonds: 5Polar Surface Area: 75.63Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 8.91CX Basic pKa: ┄CX LogP: 6.10CX LogD: 6.09Aromatic Rings: ┄Heavy Atoms: 36QED Weighted: 0.18Np Likeness Score: 2.88
References 1. Minassi A, Rogati F, Cruz C, Prados ME, Galera N, Jinénez C, Appendino G, Bellido ML, Calzado MA, Caprioglio D, Muñoz E.. (2018) Triterpenoid Hydroxamates as HIF Prolyl Hydrolase Inhibitors., 81 (10): [PMID:30350996 ] [10.1021/acs.jnatprod.8b00514 ]