| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5189872
Max Phase: Preclinical
Molecular Formula: C21H19N3O4
Molecular Weight: 377.40
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(C(=O)Oc2cncc(NC(=O)Nc3ccccc3)c2)cc1
Standard InChI: InChI=1S/C21H19N3O4/c1-2-27-18-10-8-15(9-11-18)20(25)28-19-12-17(13-22-14-19)24-21(26)23-16-6-4-3-5-7-16/h3-14H,2H2,1H3,(H2,23,24,26)
Standard InChI Key: AADHUUUFMUHCRR-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: 377.40 | Molecular Weight (Monoisotopic): 377.1376 | AlogP: 4.34 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.55 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.30 | CX Basic pKa: 3.02 | CX LogP: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.62 | Np Likeness Score: -1.34 |
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):