ID: ALA2447934
Chembl Id: CHEMBL2447934
PubChem CID: 1101514
Max Phase: Preclinical
Molecular Formula: C22H17N3O4
Molecular Weight: 387.40
Molecule Type: Small molecule
Associated Items:
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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| 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 |
| 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 Unpublished dataset, |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(2):
