| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA520616
Max Phase: Preclinical
Molecular Formula: C26H22O5
Molecular Weight: 414.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(OCCOc2ccc(CC3=C(O)C(=O)c4ccccc4C3=O)cc2)cc1
Standard InChI: InChI=1S/C26H22O5/c1-17-6-10-19(11-7-17)30-14-15-31-20-12-8-18(9-13-20)16-23-24(27)21-4-2-3-5-22(21)25(28)26(23)29/h2-13,29H,14-16H2,1H3
Standard InChI Key: UKOXIAUSAMYRPH-UHFFFAOYSA-N
Associated Targets(non-human)
Pparg Peroxisome proliferator-activated receptor gamma (40 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 414.46 | Molecular Weight (Monoisotopic): 414.1467 | AlogP: 4.89 | #Rotatable Bonds: 7 |
| Polar Surface Area: 72.83 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.47 | CX Basic pKa: | CX LogP: 4.95 | CX LogD: 3.03 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.56 | Np Likeness Score: 0.06 |
References
| 1. Sundriyal S, Viswanad B, Bharathy E, Ramarao P, Chakraborti AK, Bharatam PV.. (2008) New PPARgamma ligands based on 2-hydroxy-1,4-naphthoquinone: computer-aided design, synthesis, and receptor-binding studies., 18 (11): [PMID:18482837] [10.1016/j.bmcl.2008.04.072] |
Source
Source(1):