| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269810
Max Phase: Preclinical
Molecular Formula: C26H27N5O2
Molecular Weight: 441.54
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)cc1
Standard InChI: InChI=1S/C26H27N5O2/c1-33-22-8-6-21(7-9-22)28-26(32)25-23-14-19(5-10-24(23)29-30-25)20-13-18(15-27-16-20)17-31-11-3-2-4-12-31/h5-10,13-16H,2-4,11-12,17H2,1H3,(H,28,32)(H,29,30)
Standard InChI Key: CFILOJHRUADYDF-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: 441.54 | Molecular Weight (Monoisotopic): 441.2165 | AlogP: 4.87 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.72 | CX Basic pKa: 8.44 | CX LogP: 3.65 | CX LogD: 2.74 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.45 | Np Likeness Score: -1.48 |
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):