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ID: ALA4558273
Max Phase: Preclinical
Molecular Formula: C14H14N6O2
Molecular Weight: 298.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)CNc1ncc2cc3cnccc3c([N+](=O)[O-])c2n1
Standard InChI: InChI=1S/C14H14N6O2/c1-19(2)8-17-14-16-7-10-5-9-6-15-4-3-11(9)13(20(21)22)12(10)18-14/h3-7H,8H2,1-2H3,(H,16,17,18)
Standard InChI Key: LORPFKLOQLLJSH-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
Associated Targets(non-human)
Dual specificity protein kinase CLK1 404 Activities
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Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1629 Activities
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Glycogen synthase kinase-3 925 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 298.31 | Molecular Weight (Monoisotopic): 298.1178 | AlogP: 2.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.89 | CX Basic pKa: 5.52 | CX LogP: 1.42 | CX LogD: 1.41 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.34 | Np Likeness Score: -0.84 |
References
| 1. Zeinyeh W, Esvan YJ, Josselin B, Baratte B, Bach S, Nauton L, Théry V, Ruchaud S, Anizon F, Giraud F, Moreau P.. (2019) Kinase inhibitions in pyrido[4,3-h] and [3,4-g]quinazolines: Synthesis, SAR and molecular modeling studies., 27 (10): [PMID:30967303] [10.1016/j.bmc.2019.04.005] |
Source
Source(1):