| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208652
Max Phase: Preclinical
Molecular Formula: C23H18F3N3O
Molecular Weight: 409.41
Associated Items:
Representations
Canonical SMILES: O=C(CCc1cccc(-c2cnc3[nH]ccc3c2)c1)Nc1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C23H18F3N3O/c24-23(25,26)19-5-7-20(8-6-19)29-21(30)9-4-15-2-1-3-16(12-15)18-13-17-10-11-27-22(17)28-14-18/h1-3,5-8,10-14H,4,9H2,(H,27,28)(H,29,30)
Standard InChI Key: QYBPBGVEZBAXRQ-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: 409.41 | Molecular Weight (Monoisotopic): 409.1402 | AlogP: 5.82 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.78 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.13 | CX LogP: 5.26 | CX LogD: 5.26 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.44 | Np Likeness Score: -1.15 |
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):