| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208670
Max Phase: Preclinical
Molecular Formula: C22H19F4N3O
Molecular Weight: 417.41
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)CCc2cccc(-c3cnc(N)c(F)c3)c2)cc1C(F)(F)F
Standard InChI: InChI=1S/C22H19F4N3O/c1-13-5-7-17(11-18(13)22(24,25)26)29-20(30)8-6-14-3-2-4-15(9-14)16-10-19(23)21(27)28-12-16/h2-5,7,9-12H,6,8H2,1H3,(H2,27,28)(H,29,30)
Standard InChI Key: WZMZCQNWXVPTKU-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: 417.41 | Molecular Weight (Monoisotopic): 417.1464 | AlogP: 5.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.01 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.99 | CX LogP: 5.22 | CX LogD: 5.22 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: -1.28 |
References
| 1. Zhang XX, Xiao Y, Yan YY, Wang YM, Jiang H, Wu L, Shi JB, Liu XH.. (2022) Discovery of the Novel 1H-Pyrrolo[2,3-b]pyridine Derivative as a Potent Type II CDK8 Inhibitor against Colorectal Cancer., 65 (18.0): [PMID:36068975] [10.1021/acs.jmedchem.2c00820] |
Source
Source(1):