| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273868
Max Phase: Preclinical
Molecular Formula: C21H16N4
Molecular Weight: 324.39
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc2ncnc(NCCc3ccc4ccccc4c3)c2c1
Standard InChI: InChI=1S/C21H16N4/c22-13-16-6-8-20-19(12-16)21(25-14-24-20)23-10-9-15-5-7-17-3-1-2-4-18(17)11-15/h1-8,11-12,14H,9-10H2,(H,23,24,25)
Standard InChI Key: GNPMQXLITTWHDA-UHFFFAOYSA-N
Associated Targets(Human)
CDK8/Cyclin C 1054 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 324.39 | Molecular Weight (Monoisotopic): 324.1375 | AlogP: 4.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.62 | CX LogP: 4.35 | CX LogD: 4.35 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -1.17 |
References
| 1. Wu D, Zhang Z, Chen X, Yan Y, Liu X.. (2021) Angel or Devil ? - CDK8 as the new drug target., 213 [PMID:33257171] [10.1016/j.ejmech.2020.113043] |
Source
Source(1):