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Bufadienolactam ID: ALA5285756
Chembl Id: CHEMBL5285756
Max Phase: Preclinical
Molecular Formula: C24H35NO3
Molecular Weight: 385.55
Associated Items:
Names and Identifiers Canonical SMILES: C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)[nH]c3)CC[C@]12O
Standard InChI: InChI=1S/C24H35NO3/c1-22-10-7-17(26)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)28)15-3-6-21(27)25-14-15/h3,6,14,16-20,26,28H,4-5,7-13H2,1-2H3,(H,25,27)/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1
Standard InChI Key: PJFWOYZEERSVCD-BMPKRDENSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 385.55Molecular Weight (Monoisotopic): 385.2617AlogP: 3.98#Rotatable Bonds: 1Polar Surface Area: 73.32Molecular Species: NEUTRALHBA: 3HBD: 3#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.63CX Basic pKa: 0.28CX LogP: 2.55CX LogD: 2.55Aromatic Rings: 1Heavy Atoms: 28QED Weighted: 0.68Np Likeness Score: 2.33
References 1. Zhong Y, Zhao C, Wu WY, Fan TY, Li NG, Chen M, Duan JA, Shi ZH.. (2020) Total synthesis, chemical modification and structure-activity relationship of bufadienolides., 189 [PMID:31945667 ] [10.1016/j.ejmech.2020.112038 ]