| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5176970
Max Phase: Preclinical
Molecular Formula: C25H26N2O3
Molecular Weight: 402.49
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(C(=O)Oc2cncc(C3CCN(c4ccccc4)CC3)c2)cc1
Standard InChI: InChI=1S/C25H26N2O3/c1-2-29-23-10-8-20(9-11-23)25(28)30-24-16-21(17-26-18-24)19-12-14-27(15-13-19)22-6-4-3-5-7-22/h3-11,16-19H,2,12-15H2,1H3
Standard InChI Key: YATAHYDXXBQJPC-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: 402.49 | Molecular Weight (Monoisotopic): 402.1943 | AlogP: 5.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 51.66 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.45 | CX LogP: 5.00 | CX LogD: 4.99 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.54 | Np Likeness Score: -1.05 |
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):