| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3623109
Max Phase: Preclinical
Molecular Formula: C25H21NO5
Molecular Weight: 415.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)cc(OC)c1OC
Standard InChI: InChI=1S/C25H21NO5/c1-29-21-14-16(15-22(30-2)23(21)31-3)12-13-17-8-4-7-11-20(17)26-24(27)18-9-5-6-10-19(18)25(26)28/h4-15H,1-3H3/b13-12+
Standard InChI Key: NOCOUTQKQYXYKX-OUKQBFOZSA-N
Associated Targets(Human)
Liver X receptor 296 Activities
LXR-alpha 2891 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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LXR-beta 3841 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: 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 |
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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: 415.45 | Molecular Weight (Monoisotopic): 415.1420 | AlogP: 4.68 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.43 | Np Likeness Score: -0.17 |
References
| 1. Nomura S, Endo-Umeda K, Aoyama A, Makishima M, Hashimoto Y, Ishikawa M.. (2015) Styrylphenylphthalimides as Novel Transrepression-Selective Liver X Receptor (LXR) Modulators., 6 (8): [PMID:26288691] [10.1021/acsmedchemlett.5b00170] |
Source
Source(1):