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ID: ALA5206744
Max Phase: Preclinical
Molecular Formula: C16H12N4O3
Molecular Weight: 308.30
Associated Items:
Representations
Canonical SMILES: O=C1NC(Nc2ccccn2)=N/C1=C\c1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C16H12N4O3/c21-15-11(7-10-4-5-12-13(8-10)23-9-22-12)18-16(20-15)19-14-3-1-2-6-17-14/h1-8H,9H2,(H2,17,18,19,20,21)/b11-7-
Standard InChI Key: QCTMVDQWYGRUJK-XFFZJAGNSA-N
Associated Targets(Human)
Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2654 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 2 2095 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 3 1018 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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Casein kinase 2 358 Activities
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Cannabinoid CB1 receptor 20913 Activities
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Associated Targets(non-human)
Glycogen synthase kinase-3 925 Activities
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Dual specificity protein kinase CLK4 157 Activities
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Dual specificity protein kinase CLK3 200 Activities
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Dual specificity protein kinase CLK1 404 Activities
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Dual specificity protein kinase CLK2 154 Activities
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HT-22 3261 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 308.30 | Molecular Weight (Monoisotopic): 308.0909 | AlogP: 1.75 | #Rotatable Bonds: 2 |
| Polar Surface Area: 84.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.83 | CX Basic pKa: 4.20 | CX LogP: 1.93 | CX LogD: 1.93 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.83 | Np Likeness Score: -0.61 |
References
| 1. Tahtouh T, Durieu E, Villiers B, Bruyère C, Nguyen TL, Fant X, Ahn KH, Khurana L, Deau E, Lindberg MF, Sévère E, Miege F, Roche D, Limanton E, L'Helgoual'ch JM, Burgy G, Guiheneuf S, Herault Y, Kendall DA, Carreaux F, Bazureau JP, Meijer L.. (2022) Structure-Activity Relationship in the Leucettine Family of Kinase Inhibitors., 65 (2.0): [PMID:34928152] [10.1021/acs.jmedchem.1c01141] |
Source
Source(1):