| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5267239
Max Phase: Preclinical
Molecular Formula: C24H32O3
Molecular Weight: 368.52
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@H](O)CC1CCC1=C3CC[C@H](c4ccc(=O)oc4)[C@@]3(C)CCC12
Standard InChI: InChI=1S/C24H32O3/c1-23-11-9-17(25)13-16(23)4-5-18-20-7-6-19(15-3-8-22(26)27-14-15)24(20,2)12-10-21(18)23/h3,8,14,16-17,19,21,25H,4-7,9-13H2,1-2H3/t16?,17-,19+,21?,23-,24+/m0/s1
Standard InChI Key: FVBAPMCXGZOAKN-FOHYOYHNSA-N
Associated Targets(Human)
AR Tclin Androgen Receptor (11781 Activities)
LNCaP (8286 Activities)
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PC-3 (62116 Activities)
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ATP1A1 Tclin Sodium/potassium-transporting ATPase (386 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 368.52 | Molecular Weight (Monoisotopic): 368.2351 | AlogP: 5.19 | #Rotatable Bonds: 1 |
| Polar Surface Area: 50.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.91 | CX LogD: 3.91 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.69 | Np Likeness Score: 2.89 |
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] |
Source
Source(1):