| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA482530
Max Phase: Preclinical
Molecular Formula: C25H19ClO5
Molecular Weight: 434.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(O)=C(Cc2ccc(OCCOc3ccc(Cl)cc3)cc2)C(=O)c2ccccc21
Standard InChI: InChI=1S/C25H19ClO5/c26-17-7-11-19(12-8-17)31-14-13-30-18-9-5-16(6-10-18)15-22-23(27)20-3-1-2-4-21(20)24(28)25(22)29/h1-12,29H,13-15H2
Standard InChI Key: PGALWWUIFYIVDN-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: 434.88 | Molecular Weight (Monoisotopic): 434.0921 | AlogP: 5.23 | #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: 5.04 | CX LogD: 3.12 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.52 | 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):