| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5265975
Max Phase: Preclinical
Molecular Formula: C27H25ClO5
Molecular Weight: 464.95
Associated Items:
Representations
Canonical SMILES: COc1cc(CC(=O)c2cccc(-c3ccc(Cl)cc3)c2)c(C(=O)O)c(O)c1CC=C(C)C
Standard InChI: InChI=1S/C27H25ClO5/c1-16(2)7-12-22-24(33-3)15-20(25(26(22)30)27(31)32)14-23(29)19-6-4-5-18(13-19)17-8-10-21(28)11-9-17/h4-11,13,15,30H,12,14H2,1-3H3,(H,31,32)
Standard InChI Key: NSAMDEIAIMARIE-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: 464.95 | Molecular Weight (Monoisotopic): 464.1391 | AlogP: 6.35 | #Rotatable Bonds: 8 |
| Polar Surface Area: 83.83 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.84 | CX Basic pKa: | CX LogP: 7.19 | CX LogD: 3.70 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.30 | Np Likeness Score: 0.67 |
References
| 1. Xu XT, Shi LY, Ban YJ, Luo BL, Zhu GF, Guo B, Tang L, Sang ZP, Wang JT.. (2023) Design, synthesis and biological evaluation of cajanonic acid A analogues as potent PPAR γ antagonists., 80 [PMID:36414176] [10.1016/j.bmcl.2022.129081] |
Source
Source(1):