| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196287
Max Phase: Preclinical
Molecular Formula: C19H14BrF3N4O2
Molecular Weight: 467.25
Associated Items:
Representations
Canonical SMILES: Nc1ncc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1Br
Standard InChI: InChI=1S/C19H14BrF3N4O2/c20-16-9-15(10-25-17(16)24)29-14-6-4-12(5-7-14)26-18(28)27-13-3-1-2-11(8-13)19(21,22)23/h1-10H,(H2,24,25)(H2,26,27,28)
Standard InChI Key: QBJNLPZKCOIBEG-UHFFFAOYSA-N
Associated Targets(Human)
Cell division protein kinase 8 1536 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 467.25 | Molecular Weight (Monoisotopic): 466.0252 | AlogP: 5.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.27 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.54 | CX Basic pKa: 4.35 | CX LogP: 4.81 | CX LogD: 4.81 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: -1.32 |
References
| 1. Yan YY, Zhang XX, Xiao Y, Shen XB, Jian YJ, Wang YM, She ZH, Liu MM, Liu XH.. (2022) Design and Synthesis of a 2-Amino-pyridine Derivative as a Potent CDK8 Inhibitor for Anti-colorectal Cancer Therapy., 65 (19.0): [PMID:36126227] [10.1021/acs.jmedchem.2c01042] |
Source
Source(1):