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ID: ALA4090007
Max Phase: Preclinical
Molecular Formula: C15H13Cl2N3O2
Molecular Weight: 338.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1c(/C(C#N)=C/N)c2ccc(Cl)c(Cl)c2n1C
Standard InChI: InChI=1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6H,3,18H2,1-2H3/b8-6+
Standard InChI Key: CXJCGSPAPOTTSF-SOFGYWHQSA-N
Associated Targets(Human)
Dual specificity protein kinase CLK3 2711 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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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: 338.19 | Molecular Weight (Monoisotopic): 337.0385 | AlogP: 3.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.03 | CX LogP: 3.01 | CX LogD: 3.01 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: -0.75 |
References
| 1. Murár M, Dobiaš J, Šramel P, Addová G, Hanquet G, Boháč A.. (2017) Novel CLK1 inhibitors based on N-aryloxazol-2-amine skeleton - A possible way to dual VEGFR2 TK/CLK ligands., 126 [PMID:27940419] [10.1016/j.ejmech.2016.11.003] |
| 2. Schröder M,Bullock AN,Fedorov O,Bracher F,Chaikuad A,Knapp S. (2020) DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity., 63 (18): [PMID:32787076] [10.1021/acs.jmedchem.0c00898] |
Source
Source(1):