| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4875632
Max Phase: Preclinical
Molecular Formula: C23H24N6O
Molecular Weight: 400.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCN(C(=O)c2ccc(CCNc3ncnc4ccc(C#N)cc34)cc2)CC1
Standard InChI: InChI=1S/C23H24N6O/c1-28-10-12-29(13-11-28)23(30)19-5-2-17(3-6-19)8-9-25-22-20-14-18(15-24)4-7-21(20)26-16-27-22/h2-7,14,16H,8-13H2,1H3,(H,25,26,27)
Standard InChI Key: LRSAOBXYBYKPOO-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 1 3927 Activities
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: 400.49 | Molecular Weight (Monoisotopic): 400.2012 | AlogP: 2.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.88 | CX LogP: 2.51 | CX LogD: 2.39 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.71 | Np Likeness Score: -1.57 |
References
| 1. (2019) Cdk8/cdk19 selective inhibitors and their use in anti-metastatic and chemopreventive methods for cancer, |
Source
Source(1):