| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268951
Max Phase: Preclinical
Molecular Formula: C28H27FO6
Molecular Weight: 478.52
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cccc(C(=O)Cc3c(CC=C(C)C)c(OC)cc(O)c3C(=O)O)c2)c(F)c1
Standard InChI: InChI=1S/C28H27FO6/c1-16(2)8-10-21-22(27(28(32)33)25(31)15-26(21)35-4)14-24(30)18-7-5-6-17(12-18)20-11-9-19(34-3)13-23(20)29/h5-9,11-13,15,31H,10,14H2,1-4H3,(H,32,33)
Standard InChI Key: KBWCLJZTJFTHQT-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: 478.52 | Molecular Weight (Monoisotopic): 478.1792 | AlogP: 5.85 | #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: 2.83 | CX Basic pKa: | CX LogP: 6.57 | CX LogD: 3.08 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.30 | Np Likeness Score: 0.43 |
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):