| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4851465
Max Phase: Preclinical
Molecular Formula: C22H21ClN6O
Molecular Weight: 420.90
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCN(C(=O)c2cc(CNc3ncnc4ccc(C#N)cc34)ccc2Cl)CC1
Standard InChI: InChI=1S/C22H21ClN6O/c1-28-6-8-29(9-7-28)22(30)17-11-16(2-4-19(17)23)13-25-21-18-10-15(12-24)3-5-20(18)26-14-27-21/h2-5,10-11,14H,6-9,13H2,1H3,(H,25,26,27)
Standard InChI Key: JSSYZKAZZDYQJE-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: 420.90 | Molecular Weight (Monoisotopic): 420.1465 | AlogP: 3.15 | #Rotatable Bonds: 4 |
| 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: 6.76 | CX LogP: 2.82 | CX LogD: 2.73 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.70 | Np Likeness Score: -1.89 |
References
| 1. (2019) Cdk8/cdk19 selective inhibitors and their use in anti-metastatic and chemopreventive methods for cancer, |
Source
Source(1):