| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4869016
Max Phase: Preclinical
Molecular Formula: C27H26N6O
Molecular Weight: 450.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCN(C(=O)c2ccc3ccc(CCNc4ncnc5ccc(C#N)cc45)cc3c2)CC1
Standard InChI: InChI=1S/C27H26N6O/c1-32-10-12-33(13-11-32)27(34)22-6-5-21-4-2-19(14-23(21)16-22)8-9-29-26-24-15-20(17-28)3-7-25(24)30-18-31-26/h2-7,14-16,18H,8-13H2,1H3,(H,29,30,31)
Standard InChI Key: IDUSFDWGKIHLEG-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: 450.55 | Molecular Weight (Monoisotopic): 450.2168 | AlogP: 3.70 | #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: 6.84 | CX LogP: 3.50 | CX LogD: 3.39 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.50 | Np Likeness Score: -1.33 |
References
| 1. (2019) Cdk8/cdk19 selective inhibitors and their use in anti-metastatic and chemopreventive methods for cancer, |
Source
Source(1):