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ID: ALA5288071
Max Phase: Preclinical
Molecular Formula: C46H65N3O5S
Molecular Weight: 772.11
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc(-c2nc(SCC(=O)O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@H]4C[C@@H](O)[C@@H]4C([C@@]6(C)CCCC(C)(C)O6)CC[C@]45C)C3(C)C)[nH]c(=O)c2C#N)cc1
Standard InChI: InChI=1S/C46H65N3O5S/c1-27(2)28-12-14-29(15-13-28)38-30(25-47)39(52)49-40(48-38)55-26-36(51)53-35-18-21-43(7)33(42(35,5)6)17-23-44(8)34(43)24-32(50)37-31(16-22-45(37,44)9)46(10)20-11-19-41(3,4)54-46/h12-15,27,31-35,37,50H,11,16-24,26H2,1-10H3,(H,48,49,52)/t31?,32-,33+,34+,35+,37+,43+,44-,45-,46-/m1/s1
Standard InChI Key: FWUMHXFULXWHHL-BOTBIVCCSA-N
Associated Targets(Human)
HepG2 (196354 Activities)
A549 (127892 Activities)
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PC-3 (62116 Activities)
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MDM2 Tchem p53-binding protein Mdm-2 (4545 Activities)
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Associated Targets(non-human)
L929 (3802 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 |
|---|
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: 772.11 | Molecular Weight (Monoisotopic): 771.4645 | AlogP: 9.83 | #Rotatable Bonds: 7 |
| Polar Surface Area: 125.30 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.79 | CX Basic pKa: | CX LogP: 8.68 | CX LogD: 8.14 |
| Aromatic Rings: 2 | Heavy Atoms: 55 | QED Weighted: 0.16 | Np Likeness Score: 1.09 |
References
| 1. Teng J, Chen Y, Xiao S, Li T, Su G, Wang G, Zhao Y.. (2022) Novel ginsenoside derivatives induce apoptosis in HepG-2 cells via the MDM2-p53 signaling pathway., 78 [PMID:36336316] [10.1016/j.bmcl.2022.129045] |
Source
Source(1):