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ID: ALA5175429
Max Phase: Preclinical
Molecular Formula: C24H15ClF3N3O
Molecular Weight: 453.85
Associated Items:
Representations
Canonical SMILES: O=C1c2cc(F)cc(F)c2N(c2cccc(F)c2)C2c3[nH]c4ccc(Cl)cc4c3CCN12
Standard InChI: InChI=1S/C24H15ClF3N3O/c25-12-4-5-20-17(8-12)16-6-7-30-23(21(16)29-20)31(15-3-1-2-13(26)9-15)22-18(24(30)32)10-14(27)11-19(22)28/h1-5,8-11,23,29H,6-7H2
Standard InChI Key: CQHFWKOHBYRFQG-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 (196354 Activities)
Huh-7 (12904 Activities)
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SK-HEP1 (1155 Activities)
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HCCLM9 (119 Activities)
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L02 (4864 Activities)
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TOP1 Tclin DNA topoisomerase I (7553 Activities)
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TOP2A Tclin DNA topoisomerase II alpha (6317 Activities)
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SMMC-7721 (5516 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: 453.85 | Molecular Weight (Monoisotopic): 453.0856 | AlogP: 6.09 | #Rotatable Bonds: 1 |
| Polar Surface Area: 39.34 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.90 | CX LogD: 5.90 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: -0.91 |
References
| 1. Lei F, Xiong Y, Wang Y, Zhang H, Liang Z, Li J, Feng Y, Hao X, Wang Z.. (2022) Design, Synthesis, and Biological Evaluation of Novel Evodiamine Derivatives as Potential Antihepatocellular Carcinoma Agents., 65 (11.0): [PMID:35639640] [10.1021/acs.jmedchem.2c00520] |
Source
Source(1):