| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3673093
Max Phase: Preclinical
Molecular Formula: C22H21F3N2O3
Molecular Weight: 418.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc(-c2cc(OCC(C)(C)O)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1
Standard InChI: InChI=1S/C22H21F3N2O3/c1-20(2,28)12-30-14-8-16(13-10-26-27(3)11-13)19-15-6-4-5-7-17(15)21(29,18(19)9-14)22(23,24)25/h4-11,28-29H,12H2,1-3H3/t21-/m1/s1
Standard InChI Key: GREFSKGKKVFHGU-OAQYLSRUSA-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: 418.42 | Molecular Weight (Monoisotopic): 418.1504 | AlogP: 4.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.51 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.06 | CX Basic pKa: 1.81 | CX LogP: 3.33 | CX LogD: 3.33 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np Likeness Score: -0.47 |
References
| 1. (2015) Pyrazole-amide compounds and pharmaceutical use thereof, |
Source
Source(1):