| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270118
Max Phase: Preclinical
Molecular Formula: C28H28O6
Molecular Weight: 460.53
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cccc(C(=O)Cc3cc(OC)c(CC=C(C)C)c(O)c3C(=O)O)c2)cc1
Standard InChI: InChI=1S/C28H28O6/c1-17(2)8-13-23-25(34-4)16-21(26(27(23)30)28(31)32)15-24(29)20-7-5-6-19(14-20)18-9-11-22(33-3)12-10-18/h5-12,14,16,30H,13,15H2,1-4H3,(H,31,32)
Standard InChI Key: JBWQKJUPNFCGBW-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: 460.53 | Molecular Weight (Monoisotopic): 460.1886 | AlogP: 5.71 | #Rotatable Bonds: 9 |
| Polar Surface Area: 93.06 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.84 | CX Basic pKa: | CX LogP: 6.43 | CX LogD: 2.94 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.31 | Np Likeness Score: 0.80 |
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):