| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4439097
Max Phase: Preclinical
Molecular Formula: C21H15F3N2O4
Molecular Weight: 416.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C(=O)O)n1cc(-c2cccc3c2C(=O)c2ccccc2C3(O)C(F)(F)F)cn1
Standard InChI: InChI=1S/C21H15F3N2O4/c1-11(19(28)29)26-10-12(9-25-26)13-6-4-8-16-17(13)18(27)14-5-2-3-7-15(14)20(16,30)21(22,23)24/h2-11,30H,1H3,(H,28,29)
Standard InChI Key: WCPRXVWWCVQOSC-UHFFFAOYSA-N
Associated Targets(Human)
Pyruvate dehydrogenase kinase isoform 4 177 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 416.36 | Molecular Weight (Monoisotopic): 416.0984 | AlogP: 3.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.42 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.31 | CX Basic pKa: 1.93 | CX LogP: 3.11 | CX LogD: -0.09 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.68 | Np Likeness Score: -0.36 |
References
| 1. Lee D, Pagire HS, Pagire SH, Bae EJ, Dighe M, Kim M, Lee KM, Jang YK, Jaladi AK, Jung KY, Yoo EK, Gim HE, Lee S, Choi WI, Chi YI, Song JS, Bae MA, Jeon YH, Lee GH, Liu KH, Lee T, Park S, Jeon JH, Lee IK, Ahn JH.. (2019) Discovery of Novel Pyruvate Dehydrogenase Kinase 4 Inhibitors for Potential Oral Treatment of Metabolic Diseases., 62 (2): [PMID:30623649] [10.1021/acs.jmedchem.8b01168] |
Source
Source(1):