| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3686491
Max Phase: Preclinical
Molecular Formula: C21H19F3N2O4
Molecular Weight: 420.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCC(CO)(CO)n1cc(-c2cccc3c2-c2ccccc2C3(O)C(F)(F)F)cn1
Standard InChI: InChI=1S/C21H19F3N2O4/c22-21(23,24)20(30)16-6-2-1-4-15(16)18-14(5-3-7-17(18)20)13-8-25-26(9-13)19(10-27,11-28)12-29/h1-9,27-30H,10-12H2
Standard InChI Key: FRUWPMXPEGNARK-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: 420.39 | Molecular Weight (Monoisotopic): 420.1297 | AlogP: 2.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.11 | CX Basic pKa: 1.47 | CX LogP: 1.39 | CX LogD: 1.39 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -0.21 |
References
| 1. (2014) Fluorene compound and pharmaceutical use thereof, |
Source
Source(1):