| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4849615
Max Phase: Preclinical
Molecular Formula: C19H17N5O
Molecular Weight: 331.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1ccc(CCNc2ncnc3ccc(C#N)cc23)cc1
Standard InChI: InChI=1S/C19H17N5O/c1-21-19(25)15-5-2-13(3-6-15)8-9-22-18-16-10-14(11-20)4-7-17(16)23-12-24-18/h2-7,10,12H,8-9H2,1H3,(H,21,25)(H,22,23,24)
Standard InChI Key: SHPYROLQIGKYOP-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: 331.38 | Molecular Weight (Monoisotopic): 331.1433 | AlogP: 2.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.62 | CX LogP: 2.44 | CX LogD: 2.44 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: -1.43 |
References
| 1. (2019) Cdk8/cdk19 selective inhibitors and their use in anti-metastatic and chemopreventive methods for cancer, |
Source
Source(1):