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ID: ALA2348749
Max Phase: Preclinical
Molecular Formula: C13H15N3O
Molecular Weight: 229.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCNc1n[nH]c(=O)cc1-c1ccccc1
Standard InChI: InChI=1S/C13H15N3O/c1-2-8-14-13-11(9-12(17)15-16-13)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,14,16)(H,15,17)
Standard InChI Key: ZZTSHIGDKBBFPG-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
Associated Targets(non-human)
Glycogen synthase kinase-3 925 Activities
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Casein kinase I isoform alpha 80 Activities
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Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1629 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: 229.28 | Molecular Weight (Monoisotopic): 229.1215 | AlogP: 2.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.78 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.17 | CX Basic pKa: 2.77 | CX LogP: 1.68 | CX LogD: 1.68 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.85 | Np Likeness Score: -1.01 |
References
| 1. Elagawany M, Ibrahim MA, Ali Ahmed HE, El-Etrawy ASh, Ghiaty A, Abdel-Samii ZK, El-Feky SA, Bajorath J.. (2013) Design, synthesis, and molecular modelling of pyridazinone and phthalazinone derivatives as protein kinases inhibitors., 23 (7): [PMID:23453843] [10.1016/j.bmcl.2013.02.027] |
Source
Source(1):