20,21-epoxybufalin

ID: ALA508301

Chembl Id: CHEMBL508301

PubChem CID: 44559622

Max Phase: Preclinical

Molecular Formula: C24H34O5

Molecular Weight: 402.53

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: 20,21-Epoxybufalin | 20,21-epoxybufalin|CHEMBL508301

Canonical SMILES:  C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@@]34C=CC(=O)O[C@@H]3O4)CC[C@]12O

Standard InChI:  InChI=1S/C24H34O5/c1-21-9-5-15(25)13-14(21)3-4-17-16(21)6-10-22(2)18(7-12-24(17,22)27)23-11-8-19(26)28-20(23)29-23/h8,11,14-18,20,25,27H,3-7,9-10,12-13H2,1-2H3/t14-,15+,16+,17-,18+,20-,21+,22-,23+,24+/m1/s1

Standard InChI Key:  OCYAAZOSHMXOCZ-RCFAHZIJSA-N

Alternative Forms

  1. Parent:

Associated Targets(non-human)

MH60 (82 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 402.53Molecular Weight (Monoisotopic): 402.2406AlogP: 3.33#Rotatable Bonds: 1
Polar Surface Area: 79.29Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.43CX LogD: 3.43
Aromatic Rings: Heavy Atoms: 29QED Weighted: 0.52Np Likeness Score: 3.46

References

1. Enomoto A, Rho MC, Komiyama K, Hayashi M..  (2004)  Inhibitory effects of bufadienolides on interleukin-6 in MH-60 cells.,  67  (12): [PMID:15620253] [10.1021/np049950e]

Source