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ID: ALA2348729
Max Phase: Preclinical
Molecular Formula: C11H13N3O
Molecular Weight: 203.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCNc1n[nH]c(=O)c2ccccc12
Standard InChI: InChI=1S/C11H13N3O/c1-2-7-12-10-8-5-3-4-6-9(8)11(15)14-13-10/h3-6H,2,7H2,1H3,(H,12,13)(H,14,15)
Standard InChI Key: PKOUYWDLNAQHQT-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: 203.25 | Molecular Weight (Monoisotopic): 203.1059 | AlogP: 1.74 | #Rotatable Bonds: 3 |
| 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: 9.87 | CX Basic pKa: 3.79 | CX LogP: 1.34 | CX LogD: 1.34 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.80 | Np Likeness Score: -1.46 |
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):