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ID: ALA5073538
Max Phase: Preclinical
Molecular Formula: C24H18FN3O
Molecular Weight: 383.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1c2ccccc2N(c2cccc(F)c2)C2c3[nH]c4ccccc4c3CCN12
Standard InChI: InChI=1S/C24H18FN3O/c25-15-6-5-7-16(14-15)28-21-11-4-2-9-19(21)24(29)27-13-12-18-17-8-1-3-10-20(17)26-22(18)23(27)28/h1-11,14,23,26H,12-13H2
Standard InChI Key: GAWLARQICSTTDL-UHFFFAOYSA-N
Associated Targets(Human)
SGC-7901 (2773 Activities)
MGC-803 (6426 Activities)
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HGC-27 (1452 Activities)
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GES1 (603 Activities)
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TOP1 Tclin DNA topoisomerase I (7553 Activities)
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HT-29 (80576 Activities)
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HepG2 (196354 Activities)
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A549 (127892 Activities)
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MCF7 (126967 Activities)
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TOP2A Tclin DNA topoisomerase II (1334 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 383.43 | Molecular Weight (Monoisotopic): 383.1434 | AlogP: 5.16 | #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: 5.02 | CX LogD: 5.02 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -0.57 |
References
| 1. Liang Z, Lei F, Deng J, Zhang H, Wang Y, Li J, Shi T, Yang X, Wang Z.. (2022) Design, synthesis and bioactivity evaluation of novel evodiamine derivatives with excellent potency against gastric cancer., 228 [PMID:34774339] [10.1016/j.ejmech.2021.113960] |
| 2. Hao X, Deng J, Zhang H, Liang Z, Lei F, Wang Y, Yang X, Wang Z.. (2021) Design, synthesis and bioactivity evaluation of novel N-phenyl-substituted evodiamine derivatives as potent anti-tumor agents., 55 [PMID:34990980] [10.1016/j.bmc.2021.116595] |
Source
Source(1):