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ID: ALA5267462
Max Phase: Preclinical
Molecular Formula: C25H20N2O2
Molecular Weight: 380.45
Associated Items:
Representations
Canonical SMILES: CC(C)OC(=O)c1cc2c([nH]c3ccccc32)c(-c2cccc3ccccc23)n1
Standard InChI: InChI=1S/C25H20N2O2/c1-15(2)29-25(28)22-14-20-18-11-5-6-13-21(18)26-24(20)23(27-22)19-12-7-9-16-8-3-4-10-17(16)19/h3-15,26H,1-2H3
Standard InChI Key: ZJLOWDKUDHWJLF-UHFFFAOYSA-N
Associated Targets(Human)
OVCAR-3 48710 Activities
SW480 6023 Activities
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PC-3 62116 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: 380.45 | Molecular Weight (Monoisotopic): 380.1525 | AlogP: 6.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.98 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.91 | CX Basic pKa: 1.46 | CX LogP: 5.86 | CX LogD: 5.86 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.38 | Np Likeness Score: -0.20 |
References
| 1. Luo B, Song X.. (2021) A comprehensive overview of β-carbolines and its derivatives as anticancer agents., 224 [PMID:34332400] [10.1016/j.ejmech.2021.113688] |
Source
Source(1):