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ID: ALA5285756
Max Phase: Preclinical
Molecular Formula: C24H35NO3
Molecular Weight: 385.55
Associated Items:
Representations
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)
Sodium/potassium-transporting ATPase 386 Activities
DU-145 51482 Activities
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PC-3 62116 Activities
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LNCaP 8286 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: 385.55 | Molecular Weight (Monoisotopic): 385.2617 | AlogP: 3.98 | #Rotatable Bonds: 1 |
| Polar Surface Area: 73.32 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.63 | CX Basic pKa: 0.28 | CX LogP: 2.55 | CX LogD: 2.55 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np 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] |
Source
Source(1):