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ID: ALA4567017
Max Phase: Preclinical
Molecular Formula: C18H22N6O2
Molecular Weight: 354.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)N(CNc1ncc2cc3cnccc3c([N+](=O)[O-])c2n1)C(C)C
Standard InChI: InChI=1S/C18H22N6O2/c1-11(2)23(12(3)4)10-21-18-20-9-14-7-13-8-19-6-5-15(13)17(24(25)26)16(14)22-18/h5-9,11-12H,10H2,1-4H3,(H,20,21,22)
Standard InChI Key: LXUNDGNXUXEVRX-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: 354.41 | Molecular Weight (Monoisotopic): 354.1804 | AlogP: 3.57 | #Rotatable Bonds: 6 |
| 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: 12.84 | CX Basic pKa: 6.65 | CX LogP: 2.96 | CX LogD: 2.89 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.31 | Np Likeness Score: -0.91 |
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):