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ID: ALA5276465
Max Phase: Preclinical
Molecular Formula: C20H27ClN8
Molecular Weight: 414.95
Associated Items:
Representations
Canonical SMILES: CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(NC3CCCCC3N)nc21
Standard InChI: InChI=1S/C20H27ClN8/c1-11(2)29-10-24-17-18(25-14-8-12(21)7-13(22)9-14)27-20(28-19(17)29)26-16-6-4-3-5-15(16)23/h7-11,15-16H,3-6,22-23H2,1-2H3,(H2,25,26,27,28)
Standard InChI Key: ZYDSDRZMIWGATN-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity protein kinase CLK3 2711 Activities
Dual specificty protein kinase CLK1 2189 Activities
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Dual specificity protein kinase CLK2 3942 Activities
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Dual specificity protein kinase CLK4 4053 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: 414.95 | Molecular Weight (Monoisotopic): 414.2047 | AlogP: 4.07 | #Rotatable Bonds: 5 |
| Polar Surface Area: 119.70 | Molecular Species: BASE | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.91 | CX LogP: 3.28 | CX LogD: 0.88 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -0.92 |
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):