| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3681847
Max Phase: Preclinical
Molecular Formula: C21H18F4N2O3
Molecular Weight: 422.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(CO)(CO)n1cc(-c2cc(F)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1
Standard InChI: InChI=1S/C21H18F4N2O3/c1-19(10-28,11-29)27-9-12(8-26-27)15-6-13(22)7-17-18(15)14-4-2-3-5-16(14)20(17,30)21(23,24)25/h2-9,28-30H,10-11H2,1H3
Standard InChI Key: JXSCVVYWYGAHJC-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: 422.38 | Molecular Weight (Monoisotopic): 422.1254 | AlogP: 3.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.51 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.02 | CX Basic pKa: 1.54 | CX LogP: 2.58 | CX LogD: 2.58 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.56 | Np Likeness Score: -0.41 |
References
| 1. (2014) Fluorene compound and pharmaceutical use thereof, |
Source
Source(1):