ID: ALA455361
Chembl Id: CHEMBL455361
PubChem CID: 11026341
Max Phase: Preclinical
Molecular Formula: C25H32O6
Molecular Weight: 428.53
Molecule Type: Small molecule
Associated Items:
Synonyms: 20S,21-Epoxy-Resibufogenin Formate | CHEMBL455361|20S,21-epoxy-resibufogenin formate
Canonical SMILES: C[C@]12CC[C@H](OC=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@]34C=CC(=O)O[C@H]3O4)C[C@H]3O[C@]132
Standard InChI: InChI=1S/C25H32O6/c1-22-8-5-15(28-13-26)11-14(22)3-4-17-16(22)6-9-23(2)18(12-19-25(17,23)30-19)24-10-7-20(27)29-21(24)31-24/h7,10,13-19,21H,3-6,8-9,11-12H2,1-2H3/t14-,15+,16+,17-,18+,19-,21+,22+,23-,24-,25-/m1/s1
Standard InChI Key: CMYYMVGNLZUIOQ-PKLRSUGZSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 428.53 | Molecular Weight (Monoisotopic): 428.2199 | AlogP: 3.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 77.66 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.91 | CX LogD: 3.91 |
| Aromatic Rings: ┄ | Heavy Atoms: 31 | QED Weighted: 0.39 | Np Likeness Score: 3.53 |
| 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] |
| 2. Kamano Y, Nogawa T, Yamashita A, Hayashi M, Inoue M, Drasar P, Pettit GR.. (2002) Isolation and structure of a 20,21-epoxybufenolide series from "Ch'an Su"., 65 (7): [PMID:12141860] [10.1021/np0200360] |
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