| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282181
Max Phase: Preclinical
Molecular Formula: C22H19ClN2O3
Molecular Weight: 394.86
Associated Items:
Representations
Canonical SMILES: COc1ccccc1CNC(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2)c1
Standard InChI: InChI=1S/C22H19ClN2O3/c1-28-20-10-6-5-7-16(20)14-24-21(26)15-11-12-19(23)18(13-15)22(27)25-17-8-3-2-4-9-17/h2-13H,14H2,1H3,(H,24,26)(H,25,27)
Standard InChI Key: UPACSVRRIRUWJK-UHFFFAOYSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma 15191 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 394.86 | Molecular Weight (Monoisotopic): 394.1084 | AlogP: 4.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.94 | CX Basic pKa: | CX LogP: 4.31 | CX LogD: 4.31 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.64 | Np Likeness Score: -1.54 |
References
| 1. Orsi DL, Ferrara SJ, Siegel S, Friberg A, Bouché L, Pook E, Lienau P, Bluck JP, Lemke CT, Akcay G, Stellfeld T, Meyer H, Pütter V, Holton SJ, Korr D, Jerchel-Furau I, Pantelidou C, Strathdee CA, Meyerson M, Eis K, Goldstein JT.. (2023) Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists., 78 [PMID:36542958] [10.1016/j.bmc.2022.117130] |
Source
Source(1):