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1'H-Lup-20(29)-eno[3,2-c]-pyrazol-N-hydroxy-28-amide ID: ALA4463388
Chembl Id: CHEMBL4463388
PubChem CID: 155529758
Max Phase: Preclinical
Molecular Formula: C31H47N3O2
Molecular Weight: 493.74
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)NO)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)Cc6cn[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
Standard InChI: InChI=1S/C31H47N3O2/c1-18(2)20-10-13-31(26(35)34-36)15-14-29(6)21(24(20)31)8-9-23-28(5)16-19-17-32-33-25(19)27(3,4)22(28)11-12-30(23,29)7/h17,20-24,36H,1,8-16H2,2-7H3,(H,32,33)(H,34,35)/t20-,21?,22-,23+,24-,28-,29+,30+,31-/m0/s1
Standard InChI Key: UKUKFHNVECGVHC-UOCCLRKXSA-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: 493.74Molecular Weight (Monoisotopic): 493.3668AlogP: 6.59#Rotatable Bonds: 2Polar Surface Area: 78.01Molecular Species: NEUTRALHBA: 3HBD: 3#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): 1CX Acidic pKa: 8.84CX Basic pKa: 2.82CX LogP: 6.04CX LogD: 6.03Aromatic Rings: 1Heavy Atoms: 36QED Weighted: 0.25Np Likeness Score: 2.07
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 ]