| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202136
Max Phase: Preclinical
Molecular Formula: C18H16N2O2
Molecular Weight: 292.34
Associated Items:
Representations
Canonical SMILES: c1ccc(COc2ccc(OCc3ccccn3)cc2)nc1
Standard InChI: InChI=1S/C18H16N2O2/c1-3-11-19-15(5-1)13-21-17-7-9-18(10-8-17)22-14-16-6-2-4-12-20-16/h1-12H,13-14H2
Standard InChI Key: QBDQXOFFHAJOBM-UHFFFAOYSA-N
Associated Targets(Human)
CDK8/Cyclin C 1054 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: 292.34 | Molecular Weight (Monoisotopic): 292.1212 | AlogP: 3.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 44.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.08 | CX LogP: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: -0.99 |
References
| 1. Eguida M, Schmitt-Valencia C, Hibert M, Villa P, Rognan D.. (2022) Target-Focused Library Design by Pocket-Applied Computer Vision and Fragment Deep Generative Linking., 65 (20.0): [PMID:36256484] [10.1021/acs.jmedchem.2c00931] |
Source
Source(1):