ID: ALA1801636
Chembl Id: CHEMBL1801636
PubChem CID: 53308827
Max Phase: Preclinical
Molecular Formula: C15H12N2O3
Molecular Weight: 268.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)C1=C(c2cn(C)c3ccccc23)C(=O)NC1=O
Standard InChI: InChI=1S/C15H12N2O3/c1-8(18)12-13(15(20)16-14(12)19)10-7-17(2)11-6-4-3-5-9(10)11/h3-7H,1-2H3,(H,16,19,20)
Standard InChI Key: TWKHNBDRVSLZKI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 268.27 | Molecular Weight (Monoisotopic): 268.0848 | AlogP: 1.18 | #Rotatable Bonds: 2 |
| Polar Surface Area: 68.17 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.30 | CX Basic pKa: ┄ | CX LogP: 1.27 | CX LogD: 1.27 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.66 | Np Likeness Score: -0.11 |
| 1. Perez DI, Palomo V, Pérez C, Gil C, Dans PD, Luque FJ, Conde S, Martínez A.. (2011) Switching reversibility to irreversibility in glycogen synthase kinase 3 inhibitors: clues for specific design of new compounds., 54 (12): [PMID:21500862] [10.1021/jm1016279] |
| 2. Maqbool M, Mobashir M, Hoda N.. (2016) Pivotal role of glycogen synthase kinase-3: A therapeutic target for Alzheimer's disease., 107 [PMID:26562543] [10.1016/j.ejmech.2015.10.018] |
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