| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3681851
Max Phase: Preclinical
Molecular Formula: C23H22F4N2O2
Molecular Weight: 434.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(O)C(C)(C)n1cc(-c2cc(F)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1
Standard InChI: InChI=1S/C23H22F4N2O2/c1-20(2,21(3,4)30)29-12-13(11-28-29)16-9-14(24)10-18-19(16)15-7-5-6-8-17(15)22(18,31)23(25,26)27/h5-12,30-31H,1-4H3
Standard InChI Key: GYPQXVMMXAYJFG-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: 434.43 | Molecular Weight (Monoisotopic): 434.1617 | AlogP: 4.97 | #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: 1.60 | CX LogP: 4.33 | CX LogD: 4.33 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.57 | Np Likeness Score: -0.39 |
References
| 1. (2014) Fluorene compound and pharmaceutical use thereof, |
Source
Source(1):