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ID: ALA2348726
Max Phase: Preclinical
Molecular Formula: C17H22N4O
Molecular Weight: 298.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(-c2ccccc2)c(NCCN2CCCCC2)n[nH]1
Standard InChI: InChI=1S/C17H22N4O/c22-16-13-15(14-7-3-1-4-8-14)17(20-19-16)18-9-12-21-10-5-2-6-11-21/h1,3-4,7-8,13H,2,5-6,9-12H2,(H,18,20)(H,19,22)
Standard InChI Key: LXQYIUPKMFXKCS-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: 298.39 | Molecular Weight (Monoisotopic): 298.1794 | AlogP: 2.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.02 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.18 | CX Basic pKa: 8.61 | CX LogP: 1.49 | CX LogD: 0.42 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.89 | Np Likeness Score: -1.30 |
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):