| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3673094
Max Phase: Preclinical
Molecular Formula: C23H23F3N2O4
Molecular Weight: 448.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(O)COc1cc(-c2cnn(CCO)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2
Standard InChI: InChI=1S/C23H23F3N2O4/c1-21(2,30)13-32-15-9-17(14-11-27-28(12-14)7-8-29)20-16-5-3-4-6-18(16)22(31,19(20)10-15)23(24,25)26/h3-6,9-12,29-31H,7-8,13H2,1-2H3/t22-/m1/s1
Standard InChI Key: RZLIQYXCQZAYEC-JOCHJYFZSA-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: 448.44 | Molecular Weight (Monoisotopic): 448.1610 | AlogP: 3.47 | #Rotatable Bonds: 6 |
| Polar Surface Area: 87.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.06 | CX Basic pKa: 1.70 | CX LogP: 2.64 | CX LogD: 2.64 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.54 | Np Likeness Score: -0.43 |
References
| 1. (2015) Pyrazole-amide compounds and pharmaceutical use thereof, |
Source
Source(1):