| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2447934
Max Phase: Preclinical
Molecular Formula: C22H17N3O4
Molecular Weight: 387.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(-c2nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc3o2)cc1
Standard InChI: InChI=1S/C22H17N3O4/c1-2-14-6-8-15(9-7-14)22-24-19-13-17(10-11-20(19)29-22)23-21(26)16-4-3-5-18(12-16)25(27)28/h3-13H,2H2,1H3,(H,23,26)
Standard InChI Key: ALDLRFRHDGPXCC-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: 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: 387.40 | Molecular Weight (Monoisotopic): 387.1219 | AlogP: 5.22 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.27 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.52 | CX Basic pKa: 0.16 | CX LogP: 5.33 | CX LogD: 5.33 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.37 | Np Likeness Score: -1.94 |
References
| 1. Unpublished dataset, |
| 2. Orsi DL, Pook E, Bräuer N, Friberg A, Lienau P, Lemke CT, Stellfeld T, Brüggemeier U, Pütter V, Meyer H, Baco M, Tang S, Cherniack AD, Westlake L, Bender SA, Kocak M, Strathdee CA, Meyerson M, Eis K, Goldstein JT.. (2022) Discovery and Structure-Based Design of Potent Covalent PPARγ Inverse-Agonists BAY-4931 and BAY-0069., 65 (21.0): [PMID:36270630] [10.1021/acs.jmedchem.2c01379] |
Source
Source(2):