| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3681850
Max Phase: Preclinical
Molecular Formula: C19H14F4N2O4
Molecular Weight: 410.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCC(CO)c1noc(-c2cc(F)cc3c2-c2ccccc2C3(O)C(F)(F)F)n1
Standard InChI: InChI=1S/C19H14F4N2O4/c20-10-5-12(17-24-16(25-29-17)9(7-26)8-27)15-11-3-1-2-4-13(11)18(28,14(15)6-10)19(21,22)23/h1-6,9,26-28H,7-8H2
Standard InChI Key: ZTGUEDVGPUIKDO-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: 410.32 | Molecular Weight (Monoisotopic): 410.0890 | AlogP: 2.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.61 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.98 | CX Basic pKa: | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -0.54 |
References
| 1. (2014) Fluorene compound and pharmaceutical use thereof, |
Source
Source(1):