| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3681848
Max Phase: Preclinical
Molecular Formula: C21H18F4N2O2
Molecular Weight: 406.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(O)Cn1cc(-c2cc(F)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1
Standard InChI: InChI=1S/C21H18F4N2O2/c1-19(2,28)11-27-10-12(9-26-27)15-7-13(22)8-17-18(15)14-5-3-4-6-16(14)20(17,29)21(23,24)25/h3-10,28-29H,11H2,1-2H3
Standard InChI Key: YODHNGOOSWAVEO-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: 406.38 | Molecular Weight (Monoisotopic): 406.1304 | AlogP: 4.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.02 | CX Basic pKa: 1.68 | CX LogP: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.64 | Np Likeness Score: -0.54 |
References
| 1. (2014) Fluorene compound and pharmaceutical use thereof, |
Source
Source(1):