| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3681849
Max Phase: Preclinical
Molecular Formula: C20H15F4NO4
Molecular Weight: 409.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCC(CO)c1ncc(-c2cc(F)cc3c2-c2ccccc2C3(O)C(F)(F)F)o1
Standard InChI: InChI=1S/C20H15F4NO4/c21-11-5-13(16-7-25-18(29-16)10(8-26)9-27)17-12-3-1-2-4-14(12)19(28,15(17)6-11)20(22,23)24/h1-7,10,26-28H,8-9H2
Standard InChI Key: JKGNEFBIPIRXBM-UHFFFAOYSA-N
Associated Targets(Human)
Pyruvate dehydrogenase kinase isoform 2 894 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 409.33 | Molecular Weight (Monoisotopic): 409.0937 | AlogP: 3.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.72 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.00 | CX Basic pKa: 0.74 | CX LogP: 1.86 | CX LogD: 1.86 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.58 | Np Likeness Score: -0.07 |
References
| 1. (2014) Fluorene compound and pharmaceutical use thereof, |
Source
Source(1):