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ID: ALA5286791
Max Phase: Preclinical
Molecular Formula: C20H20N6O2
Molecular Weight: 376.42
Associated Items:
Representations
Canonical SMILES: CC(C)(CO)c1ccc(C(=O)Nc2cn3cc(-c4cn[nH]c4)ccc3n2)cn1
Standard InChI: InChI=1S/C20H20N6O2/c1-20(2,12-27)16-5-3-13(7-21-16)19(28)25-17-11-26-10-14(4-6-18(26)24-17)15-8-22-23-9-15/h3-11,27H,12H2,1-2H3,(H,22,23)(H,25,28)
Standard InChI Key: GWFMLYGNGYNZGY-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificty protein kinase CLK1 2189 Activities
Dual specificity protein kinase CLK2 3942 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 376.42 | Molecular Weight (Monoisotopic): 376.1648 | AlogP: 2.64 | #Rotatable Bonds: 5 |
| Polar Surface Area: 108.20 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.99 | CX Basic pKa: 3.52 | CX LogP: 1.83 | CX LogD: 1.83 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.50 | Np Likeness Score: -1.68 |
References
| 1. Qin Z, Qin L, Feng X, Li Z, Bian J.. (2021) Development of Cdc2-like Kinase 2 Inhibitors: Achievements and Future Directions., 64 (18.0): [PMID:34519506] [10.1021/acs.jmedchem.1c00985] |
Source
Source(1):