| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4784656
Max Phase: Preclinical
Molecular Formula: C22H23N5O2
Molecular Weight: 389.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CC(=O)N1CC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)CC1
Standard InChI: InChI=1S/C22H23N5O2/c1-3-21(28)27-10-8-16(9-11-27)18-7-6-17(13-23-18)14(2)22(29)24-20-12-19(25-26-20)15-4-5-15/h1,6-8,12-15H,4-5,9-11H2,2H3,(H2,24,25,26,29)
Standard InChI Key: LBFBGDRIHBSNMU-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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Cyclin-dependent kinase 12 438 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
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Properties
| Molecular Weight: 389.46 | Molecular Weight (Monoisotopic): 389.1852 | AlogP: 2.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.98 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.26 | CX Basic pKa: 4.24 | CX LogP: 2.29 | CX LogD: 2.29 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.77 | Np Likeness Score: -1.03 |
References
| 1. (2019) Substituted Pyrazole Derivatives As Selective CDK12/13 Inhibitors, |
Source
Source(1):