| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5091221
Max Phase: Preclinical
Molecular Formula: C32H35N5O3
Molecular Weight: 537.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(CCCNC(=O)OC(C)(C)C)C(=O)c1ccc2cc(CCNc3ccnc4ccc(C#N)cc34)ccc2c1
Standard InChI: InChI=1S/C32H35N5O3/c1-32(2,3)40-31(39)36-14-5-17-37(4)30(38)26-10-9-24-18-22(6-8-25(24)20-26)12-15-34-29-13-16-35-28-11-7-23(21-33)19-27(28)29/h6-11,13,16,18-20H,5,12,14-15,17H2,1-4H3,(H,34,35)(H,36,39)
Standard InChI Key: WSHKPIHTYDQNDK-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: 537.66 | Molecular Weight (Monoisotopic): 537.2740 | AlogP: 5.90 | #Rotatable Bonds: 9 |
| Polar Surface Area: 107.35 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.92 | CX LogP: 4.52 | CX LogD: 3.94 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.26 | Np Likeness Score: -1.32 |
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):