| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5283453
Max Phase: Preclinical
Molecular Formula: C22H21N5O
Molecular Weight: 371.44
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-c4ccncc4)ccc3n2)cn1
Standard InChI: InChI=1S/C22H21N5O/c1-22(2,3)18-6-4-16(12-24-18)21(28)26-19-14-27-13-17(5-7-20(27)25-19)15-8-10-23-11-9-15/h4-14H,1-3H3,(H,26,28)
Standard InChI Key: VVKCXCCJTOATLV-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 |
|---|
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: 371.44 | Molecular Weight (Monoisotopic): 371.1746 | AlogP: 4.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.18 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.91 | CX LogP: 3.59 | CX LogD: 3.59 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.58 | Np Likeness Score: -1.66 |
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):