| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5087015
Max Phase: Preclinical
Molecular Formula: C27H24N4O2S
Molecular Weight: 468.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc2nccc(NCCc3ccc4cc(C(=O)N5CC[S+]([O-])CC5)ccc4c3)c2c1
Standard InChI: InChI=1S/C27H24N4O2S/c28-18-20-2-6-25-24(16-20)26(8-10-30-25)29-9-7-19-1-3-22-17-23(5-4-21(22)15-19)27(32)31-11-13-34(33)14-12-31/h1-6,8,10,15-17H,7,9,11-14H2,(H,29,30)
Standard InChI Key: MUQRYGJXSGWQNK-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: 468.58 | Molecular Weight (Monoisotopic): 468.1620 | AlogP: 4.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.92 | CX LogP: 2.31 | CX LogD: 1.74 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.45 | Np Likeness Score: -1.18 |
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):