| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5281844
Max Phase: Preclinical
Molecular Formula: C26H24ClNO5
Molecular Weight: 465.93
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c(C(=O)O)c(CC(=O)c2cccc(-c3ccnc(Cl)c3)c2)c1CC=C(C)C
Standard InChI: InChI=1S/C26H24ClNO5/c1-15(2)7-8-19-20(25(26(31)32)22(30)14-23(19)33-3)13-21(29)18-6-4-5-16(11-18)17-9-10-28-24(27)12-17/h4-7,9-12,14,30H,8,13H2,1-3H3,(H,31,32)
Standard InChI Key: BNSPALXXZXIZNL-UHFFFAOYSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma 15191 Activities
HepG2 196354 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 465.93 | Molecular Weight (Monoisotopic): 465.1343 | AlogP: 5.75 | #Rotatable Bonds: 8 |
| Polar Surface Area: 96.72 | 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: 1.11 | CX LogP: 6.08 | CX LogD: 2.70 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.25 | Np Likeness Score: 0.45 |
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):