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Secobufalinamide ID: ALA5278420
Chembl Id: CHEMBL5278420
Max Phase: Preclinical
Molecular Formula: C26H39NO3
Molecular Weight: 413.60
Associated Items:
Names and Identifiers Canonical SMILES: CN(C)C(=O)/C=C/C1=CO[C@]23CCC1[C@@]2(C)CC[C@H]1[C@H]3CC[C@@H]2C[C@@H](O)CC[C@@]21C
Standard InChI: InChI=1S/C26H39NO3/c1-24-12-9-19(28)15-18(24)6-7-22-21(24)10-13-25(2)20-11-14-26(22,25)30-16-17(20)5-8-23(29)27(3)4/h5,8,16,18-22,28H,6-7,9-15H2,1-4H3/b8-5+/t18-,19+,20?,21+,22-,24+,25-,26+/m1/s1
Standard InChI Key: SZFVSBHQURSIOU-CHYRQBJZSA-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: 413.60Molecular Weight (Monoisotopic): 413.2930AlogP: 4.69#Rotatable Bonds: 2Polar Surface Area: 49.77Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 3.27CX LogD: 3.27Aromatic Rings: ┄Heavy Atoms: 30QED Weighted: 0.67Np Likeness Score: 2.34
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 ]