| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3673095
Max Phase: Preclinical
Molecular Formula: C21H17F4N3O2
Molecular Weight: 419.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C(N)=O)n1cc(-c2cc(F)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1
Standard InChI: InChI=1S/C21H17F4N3O2/c1-19(2,18(26)29)28-10-11(9-27-28)14-7-12(22)8-16-17(14)13-5-3-4-6-15(13)20(16,30)21(23,24)25/h3-10,30H,1-2H3,(H2,26,29)/t20-/m1/s1
Standard InChI Key: OKIXKZFNUIQGCM-HXUWFJFHSA-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: 419.38 | Molecular Weight (Monoisotopic): 419.1257 | AlogP: 3.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.14 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.02 | CX Basic pKa: 1.95 | CX LogP: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.64 | Np Likeness Score: -0.59 |
References
| 1. (2015) Pyrazole-amide compounds and pharmaceutical use thereof, |
Source
Source(1):