| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5086592
Max Phase: Preclinical
Molecular Formula: C29H27N5O2
Molecular Weight: 477.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCN(C(=O)c2ccc3cc(CCNc4ccnc5ccc(C#N)cc45)ccc3c2)CC1
Standard InChI: InChI=1S/C29H27N5O2/c1-20(35)33-12-14-34(15-13-33)29(36)25-6-5-23-16-21(2-4-24(23)18-25)8-10-31-28-9-11-32-27-7-3-22(19-30)17-26(27)28/h2-7,9,11,16-18H,8,10,12-15H2,1H3,(H,31,32)
Standard InChI Key: RZPBTCAZCIFOKZ-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: 477.57 | Molecular Weight (Monoisotopic): 477.2165 | AlogP: 4.22 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.33 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.92 | CX LogP: 2.83 | CX LogD: 2.26 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.46 | Np Likeness Score: -1.28 |
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):