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ID: ALA5280284
Max Phase: Preclinical
Molecular Formula: C18H10N4O3
Molecular Weight: 330.30
Associated Items:
Representations
Canonical SMILES: N#CCn1c2ccc(O)cc2c2c3c(n4cccc4c21)C(=O)NC3=O
Standard InChI: InChI=1S/C18H10N4O3/c19-5-7-22-11-4-3-9(23)8-10(11)13-14-16(18(25)20-17(14)24)21-6-1-2-12(21)15(13)22/h1-4,6,8,23H,7H2,(H,20,24,25)
Standard InChI Key: PHEXTCXTBBPBOL-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificty protein kinase CLK1 2189 Activities
Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
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Glycogen synthase kinase-3 beta 11785 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: 330.30 | Molecular Weight (Monoisotopic): 330.0753 | AlogP: 2.16 | #Rotatable Bonds: 1 |
| Polar Surface Area: 99.53 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.78 | CX Basic pKa: | CX LogP: 0.82 | CX LogD: 0.67 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.52 | Np Likeness Score: -0.42 |
References
| 1. 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] |
Source
Source(1):