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ID: ALA5278420
Max Phase: Preclinical
Molecular Formula: C26H39NO3
Molecular Weight: 413.60
Associated Items:
Representations
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)
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: 413.60 | Molecular Weight (Monoisotopic): 413.2930 | AlogP: 4.69 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.77 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np 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] |
Source
Source(1):