| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288087
Max Phase: Preclinical
Molecular Formula: C22H15FN6O
Molecular Weight: 398.40
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccnc1)c1c[nH]nc1-c1nc2c(-c3cccc(F)c3)cccc2[nH]1
Standard InChI: InChI=1S/C22H15FN6O/c23-14-5-1-4-13(10-14)16-7-2-8-18-19(16)28-21(27-18)20-17(12-25-29-20)22(30)26-15-6-3-9-24-11-15/h1-12H,(H,25,29)(H,26,30)(H,27,28)
Standard InChI Key: RZLNCRZBVRRFAT-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity protein kinase CLK2 3942 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 398.40 | Molecular Weight (Monoisotopic): 398.1291 | AlogP: 4.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.35 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.23 | CX Basic pKa: 4.43 | CX LogP: 3.64 | CX LogD: 3.63 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.42 | Np Likeness Score: -1.76 |
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):