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ID: ALA2392361
Max Phase: Preclinical
Molecular Formula: C18H16ClN3O
Molecular Weight: 325.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2ccnc(NCc3ccc(Cl)cc3)n2)c1
Standard InChI: InChI=1S/C18H16ClN3O/c1-23-16-4-2-3-14(11-16)17-9-10-20-18(22-17)21-12-13-5-7-15(19)8-6-13/h2-11H,12H2,1H3,(H,20,21,22)
Standard InChI Key: AGVJTKJACRWQPP-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity protein kinase CLK2 3942 Activities
Dual specificty protein kinase CLK1 2189 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
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Dual specificity protein kinase CLK4 4053 Activities
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Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2654 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: 325.80 | Molecular Weight (Monoisotopic): 325.0982 | AlogP: 4.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 47.04 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.81 | CX LogP: 4.41 | CX LogD: 4.41 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -1.42 |
References
| 1. Coombs TC, Tanega C, Shen M, Wang JL, Auld DS, Gerritz SW, Schoenen FJ, Thomas CJ, Aubé J.. (2013) Small-molecule pyrimidine inhibitors of the cdc2-like (Clk) and dual specificity tyrosine phosphorylation-regulated (Dyrk) kinases: development of chemical probe ML315., 23 (12): [PMID:23642479] [10.1016/j.bmcl.2013.02.096] |
Source
Source(1):