| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5192753
Max Phase: Preclinical
Molecular Formula: C14H15NO2
Molecular Weight: 229.28
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(O)Cc2cccnc2)cc1
Standard InChI: InChI=1S/C14H15NO2/c1-17-13-6-4-12(5-7-13)14(16)9-11-3-2-8-15-10-11/h2-8,10,14,16H,9H2,1H3
Standard InChI Key: CZSPHAPWHCFCGT-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: 229.28 | Molecular Weight (Monoisotopic): 229.1103 | AlogP: 2.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 42.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.42 | CX LogP: 1.90 | CX LogD: 1.90 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.87 | Np Likeness Score: -0.30 |
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):