| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4792382
Max Phase: Preclinical
Molecular Formula: C22H31ClN2O3
Molecular Weight: 406.95
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12C(=O)N(CCCCl)c1ccccc12
Standard InChI: InChI=1S/C22H31ClN2O3/c1-15(2)18-22(11-14-25(18)20(27)28-21(3,4)5)16-9-6-7-10-17(16)24(19(22)26)13-8-12-23/h6-7,9-10,15,18H,8,11-14H2,1-5H3/t18-,22-/m0/s1
Standard InChI Key: WAUFKIPHQIJDBM-AVRDEDQJSA-N
Associated Targets(Human)
LXR-beta 3841 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 406.95 | Molecular Weight (Monoisotopic): 406.2023 | AlogP: 4.57 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.92 | CX LogD: 3.92 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -0.16 |
References
| 1. Chen Z,Chen H,Zhang Z,Ding P,Yan X,Li Y,Zhang S,Gu Q,Zhou H,Xu J. (2020) Discovery of novel liver X receptor inverse agonists as lipogenesis inhibitors., 206 [PMID:32961480] [10.1016/j.ejmech.2020.112793] |
Source
Source(1):