| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270306
Max Phase: Preclinical
Molecular Formula: C24H22O4S
Molecular Weight: 406.50
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)C(=O)/C(=C/c1ccccc1OCCc1cccs1)C2
Standard InChI: InChI=1S/C24H22O4S/c1-26-22-14-17-13-18(24(25)20(17)15-23(22)27-2)12-16-6-3-4-8-21(16)28-10-9-19-7-5-11-29-19/h3-8,11-12,14-15H,9-10,13H2,1-2H3/b18-12+
Standard InChI Key: NALIFVUCAGHUQG-LDADJPATSA-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: 406.50 | Molecular Weight (Monoisotopic): 406.1239 | AlogP: 5.21 | #Rotatable Bonds: 7 |
| Polar Surface Area: 44.76 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.34 | CX LogD: 5.34 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -0.83 |
References
| 1. Lazinski LM, Royal G, Robin M, Maresca M, Haudecoeur R.. (2022) Bioactive Aurones, Indanones, and Other Hemiindigoid Scaffolds: Medicinal Chemistry and Photopharmacology Perspectives., 65 (19.0): [PMID:36126323] [10.1021/acs.jmedchem.2c01150] |
Source
Source(1):