| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA482529
Max Phase: Preclinical
Molecular Formula: C29H22O5
Molecular Weight: 450.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(O)=C(Cc2ccc(OCCOc3cccc4ccccc34)cc2)C(=O)c2ccccc21
Standard InChI: InChI=1S/C29H22O5/c30-27-23-9-3-4-10-24(23)28(31)29(32)25(27)18-19-12-14-21(15-13-19)33-16-17-34-26-11-5-7-20-6-1-2-8-22(20)26/h1-15,32H,16-18H2
Standard InChI Key: KHESBOVOQRNNIT-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: 450.49 | Molecular Weight (Monoisotopic): 450.1467 | AlogP: 5.73 | #Rotatable Bonds: 7 |
| Polar Surface Area: 72.83 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.47 | CX Basic pKa: | CX LogP: 5.43 | CX LogD: 3.50 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: 0.03 |
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):