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ID: ALA5200447
Max Phase: Preclinical
Molecular Formula: C15H12N4
Molecular Weight: 248.29
Associated Items:
Representations
Canonical SMILES: Cc1[nH]cnc1-c1nccc2c1[nH]c1ccccc12
Standard InChI: InChI=1S/C15H12N4/c1-9-13(18-8-17-9)15-14-11(6-7-16-15)10-4-2-3-5-12(10)19-14/h2-8,19H,1H3,(H,17,18)
Standard InChI Key: JYMJXRXSEUMGMU-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 5 3021 Activities
Cyclin-dependent kinase 2 9050 Activities
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Cyclin-dependent kinase 2/cyclin A 2220 Activities
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Cyclin-dependent kinase 5/CDK5 activator 1 3697 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: 248.29 | Molecular Weight (Monoisotopic): 248.1062 | AlogP: 3.41 | #Rotatable Bonds: 1 |
| Polar Surface Area: 57.36 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.36 | CX Basic pKa: 3.97 | CX LogP: 2.37 | CX LogD: 2.37 |
| Aromatic Rings: 4 | Heavy Atoms: 19 | QED Weighted: 0.54 | Np Likeness Score: 0.01 |
References
| 1. Aaghaz S, Sharma K, Jain R, Kamal A.. (2021) β-Carbolines as potential anticancer agents., 216 [PMID:33684825] [10.1016/j.ejmech.2021.113321] |
| 2. Beato A, Gori A, Boucherle B, Peuchmaur M, Haudecoeur R.. (2021) β-Carboline as a Privileged Scaffold for Multitarget Strategies in Alzheimer's Disease Therapy., 64 (3.0): [PMID:33528252] [10.1021/acs.jmedchem.0c01887] |
| 3. 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):