| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4759298
Max Phase: Preclinical
Molecular Formula: C23H24N6O2
Molecular Weight: 416.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(=O)NCc1ccc(-c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)cn1
Standard InChI: InChI=1S/C23H24N6O2/c1-3-22(30)26-13-18-8-6-17(12-24-18)19-9-7-16(11-25-19)14(2)23(31)27-21-10-20(28-29-21)15-4-5-15/h3,6-12,14-15H,1,4-5,13H2,2H3,(H,26,30)(H2,27,28,29,31)
Standard InChI Key: WABKYQZDZUINNJ-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 13 570 Activities
Cyclin-dependent kinase 7 1512 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: Unknown | 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: 416.49 | Molecular Weight (Monoisotopic): 416.1961 | AlogP: 3.29 | #Rotatable Bonds: 8 |
| Polar Surface Area: 112.66 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.26 | CX Basic pKa: 3.88 | CX LogP: 2.49 | CX LogD: 2.49 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -1.20 |
References
| 1. (2020) Substituted 5-cyclopropyl-1h-pyrazol-3-yl-amine derivatives as selective cdk12/13 inhibitors, |
Source
Source(1):