| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA517818
Max Phase: Preclinical
Molecular Formula: C15H9FN2O2
Molecular Weight: 268.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c2occ(-c3ccc(F)cc3)c2n2cccc12
Standard InChI: InChI=1S/C15H9FN2O2/c16-10-5-3-9(4-6-10)11-8-20-15-13(11)18-7-1-2-12(18)14(19)17-15/h1-8H,(H,17,19)
Standard InChI Key: HWTXMDMKCBTMQM-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 5 3021 Activities
Glycogen synthase kinase-3 beta 11785 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 268.25 | Molecular Weight (Monoisotopic): 268.0648 | AlogP: 3.18 | #Rotatable Bonds: 1 |
| Polar Surface Area: 50.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 4 | Heavy Atoms: 20 | QED Weighted: 0.58 | Np Likeness Score: -0.82 |
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):