| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3686492
Max Phase: Preclinical
Molecular Formula: C22H21F3N2O4
Molecular Weight: 434.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2cnn(C(CO)(CO)CO)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
Standard InChI: InChI=1S/C22H21F3N2O4/c1-13-6-16(14-8-26-27(9-14)20(10-28,11-29)12-30)19-15-4-2-3-5-17(15)21(31,18(19)7-13)22(23,24)25/h2-9,28-31H,10-12H2,1H3
Standard InChI Key: XNSPIQJDTPKNAN-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: 434.41 | Molecular Weight (Monoisotopic): 434.1453 | AlogP: 2.31 | #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: 10.12 | CX Basic pKa: 1.47 | CX LogP: 1.91 | CX LogD: 1.91 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -0.23 |
References
| 1. (2014) Fluorene compound and pharmaceutical use thereof, |
Source
Source(1):