| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5094174
Max Phase: Preclinical
Molecular Formula: C30H32N6O
Molecular Weight: 492.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc2nccc(NCCc3ccc4cc(C(=O)N5CCN(CCCN)CC5)ccc4c3)c2c1
Standard InChI: InChI=1S/C30H32N6O/c31-10-1-13-35-14-16-36(17-15-35)30(37)26-6-5-24-18-22(2-4-25(24)20-26)8-11-33-29-9-12-34-28-7-3-23(21-32)19-27(28)29/h2-7,9,12,18-20H,1,8,10-11,13-17,31H2,(H,33,34)
Standard InChI Key: BUGVQNZMIPEMTK-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: 492.63 | Molecular Weight (Monoisotopic): 492.2638 | AlogP: 4.02 | #Rotatable Bonds: 8 |
| Polar Surface Area: 98.28 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.87 | CX LogP: 2.87 | CX LogD: -0.09 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.39 | Np Likeness Score: -1.33 |
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):