| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3681852
Max Phase: Preclinical
Molecular Formula: C22H19F3N6O
Molecular Weight: 440.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2cnn(CCCc3nn[nH]n3)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
Standard InChI: InChI=1S/C22H19F3N6O/c1-13-9-16(14-11-26-31(12-14)8-4-7-19-27-29-30-28-19)20-15-5-2-3-6-17(15)21(32,18(20)10-13)22(23,24)25/h2-3,5-6,9-12,32H,4,7-8H2,1H3,(H,27,28,29,30)
Standard InChI Key: LASGABFFNCGIDD-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: 440.43 | Molecular Weight (Monoisotopic): 440.1572 | AlogP: 3.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.51 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.87 | CX Basic pKa: 1.76 | CX LogP: 4.09 | CX LogD: 2.84 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.49 | Np Likeness Score: -1.03 |
References
| 1. (2014) Fluorene compound and pharmaceutical use thereof, |
Source
Source(1):