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ID: ALA2003952
Max Phase: Preclinical
Molecular Formula: C13H15N3O2
Molecular Weight: 245.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(O)c1c(-c2ccccc2)n[nH]c(=O)c1N
Standard InChI: InChI=1S/C13H15N3O2/c1-13(2,18)9-10(14)12(17)16-15-11(9)8-6-4-3-5-7-8/h3-7,18H,1-2H3,(H2,14,15)(H,16,17)
Standard InChI Key: XXOUSVFPQDXXCM-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 5 3021 Activities
Cell division protein kinase 8 1536 Activities
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Dual specificity protein kinase CLK4 4053 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: 245.28 | Molecular Weight (Monoisotopic): 245.1164 | AlogP: 1.25 | #Rotatable Bonds: 2 |
| Polar Surface Area: 92.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.67 | CX Basic pKa: | CX LogP: 0.29 | CX LogD: 0.29 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.74 | Np Likeness Score: -0.46 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):