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ID: ALA478516
Max Phase: Preclinical
Molecular Formula: C16H12N2O3
Molecular Weight: 280.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2coc3[nH]c(=O)c4cccn4c23)cc1
Standard InChI: InChI=1S/C16H12N2O3/c1-20-11-6-4-10(5-7-11)12-9-21-16-14(12)18-8-2-3-13(18)15(19)17-16/h2-9H,1H3,(H,17,19)
Standard InChI Key: ILWRFQPNMHSIGM-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 5 3021 Activities
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: Small molecule | 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: 280.28 | Molecular Weight (Monoisotopic): 280.0848 | AlogP: 3.05 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.69 | CX LogD: 2.69 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.61 | Np Likeness Score: -0.42 |
References
| 1. Rochais C, Duc NV, Lescot E, Sopkova-de Oliveira Santos J, Bureau R, Meijer L, Dallemagne P, Rault S.. (2009) Synthesis of new dipyrrolo- and furopyrrolopyrazinones related to tripentones and their biological evaluation as potential kinases (CDKs1-5, GSK-3) inhibitors., 44 (2): [PMID:18586356] [10.1016/j.ejmech.2008.05.011] |
Source
Source(1):