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ID: ALA5269742
Max Phase: Preclinical
Molecular Formula: C35H32BrFN2O
Molecular Weight: 515.65
Associated Items:
Representations
Canonical SMILES: Cc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCc3ccc(F)cc3)cc1n2CCCc1ccccc1.[Br-]
Standard InChI: InChI=1S/C35H32FN2O.BrH/c1-26-35-33(20-22-37(26)24-28-11-6-3-7-12-28)32-19-18-31(39-25-29-14-16-30(36)17-15-29)23-34(32)38(35)21-8-13-27-9-4-2-5-10-27;/h2-7,9-12,14-20,22-23H,8,13,21,24-25H2,1H3;1H/q+1;/p-1
Standard InChI Key: VAEDWPRHZUZXDX-UHFFFAOYSA-M
Associated Targets(Human)
PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
PLK2 Tchem Serine/threonine-protein kinase PLK2 (1028 Activities)
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PLK3 Tchem Serine/threonine-protein kinase PLK3 (1916 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: 515.65 | Molecular Weight (Monoisotopic): 515.2493 | AlogP: 7.79 | #Rotatable Bonds: 9 |
| Polar Surface Area: 18.04 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.71 | CX LogD: 3.71 |
| Aromatic Rings: 6 | Heavy Atoms: 39 | QED Weighted: 0.18 | Np Likeness Score: -0.44 |
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):