| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4859226
Max Phase: Preclinical
Molecular Formula: C22H24N6O
Molecular Weight: 388.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)CCNC(=O)c1ccc(CCNc2ncnc3ccc(C#N)cc23)cc1
Standard InChI: InChI=1S/C22H24N6O/c1-28(2)12-11-25-22(29)18-6-3-16(4-7-18)9-10-24-21-19-13-17(14-23)5-8-20(19)26-15-27-21/h3-8,13,15H,9-12H2,1-2H3,(H,25,29)(H,24,26,27)
Standard InChI Key: TXRZTYGHELIRIH-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: 388.48 | Molecular Weight (Monoisotopic): 388.2012 | AlogP: 2.45 | #Rotatable Bonds: 8 |
| Polar Surface Area: 93.94 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.51 | CX LogP: 2.45 | CX LogD: 1.31 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.62 | Np Likeness Score: -1.56 |
References
| 1. (2019) Cdk8/cdk19 selective inhibitors and their use in anti-metastatic and chemopreventive methods for cancer, |
Source
Source(1):