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ID: ALA5280383
Max Phase: Preclinical
Molecular Formula: C30H30BrFN2O
Molecular Weight: 453.58
Associated Items:
Representations
Canonical SMILES: CCCCn1c2cc(OCc3ccc(F)cc3)ccc2c2cc[n+](Cc3ccccc3)c(C)c21.[Br-]
Standard InChI: InChI=1S/C30H30FN2O.BrH/c1-3-4-17-33-29-19-26(34-21-24-10-12-25(31)13-11-24)14-15-27(29)28-16-18-32(22(2)30(28)33)20-23-8-6-5-7-9-23;/h5-16,18-19H,3-4,17,20-21H2,1-2H3;1H/q+1;/p-1
Standard InChI Key: JGWBVGJOVYUQAZ-UHFFFAOYSA-M
Associated Targets(Human)
Serine/threonine-protein kinase PLK1 28605 Activities
Serine/threonine-protein kinase PLK2 1028 Activities
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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: 453.58 | Molecular Weight (Monoisotopic): 453.2337 | AlogP: 6.96 | #Rotatable Bonds: 8 |
| Polar Surface Area: 18.04 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.58 | CX LogD: 2.58 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.23 | Np Likeness Score: -0.50 |
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):