| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5088692
Max Phase: Preclinical
Molecular Formula: C18H17N3O
Molecular Weight: 291.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)c1ccc2nccc(NCCc3ccccc3)c2c1
Standard InChI: InChI=1S/C18H17N3O/c19-18(22)14-6-7-16-15(12-14)17(9-11-21-16)20-10-8-13-4-2-1-3-5-13/h1-7,9,11-12H,8,10H2,(H2,19,22)(H,20,21)
Standard InChI Key: GZGVEODQORYVHU-UHFFFAOYSA-N
Associated Targets(Human)
CDK8/Cyclin C 1054 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: 291.35 | Molecular Weight (Monoisotopic): 291.1372 | AlogP: 2.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.01 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.77 | CX LogP: 2.47 | CX LogD: 1.99 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: -1.12 |
References
| 1. Zhang L, Cheng C, Li J, Wang L, Chumanevich AA, Porter DC, Mindich A, Gorbunova S, Roninson IB, Chen M, McInnes C.. (2022) A Selective and Orally Bioavailable Quinoline-6-Carbonitrile-Based Inhibitor of CDK8/19 Mediator Kinase with Tumor-Enriched Pharmacokinetics., 65 (4.0): [PMID:35114084] [10.1021/acs.jmedchem.1c01951] |
Source
Source(1):