| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4878874
Max Phase: Preclinical
Molecular Formula: C26H23N5O2
Molecular Weight: 437.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc2ncnc(NCCc3ccc4cc(C(=O)N5CCOCC5)ccc4c3)c2c1
Standard InChI: InChI=1S/C26H23N5O2/c27-16-19-2-6-24-23(14-19)25(30-17-29-24)28-8-7-18-1-3-21-15-22(5-4-20(21)13-18)26(32)31-9-11-33-12-10-31/h1-6,13-15,17H,7-12H2,(H,28,29,30)
Standard InChI Key: YYKNXRLEIIIMFO-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: 437.50 | Molecular Weight (Monoisotopic): 437.1852 | AlogP: 3.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.14 | 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: 4.62 | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.51 | Np Likeness Score: -1.49 |
References
| 1. (2019) Cdk8/cdk19 selective inhibitors and their use in anti-metastatic and chemopreventive methods for cancer, |
Source
Source(1):