| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4783096
Max Phase: Preclinical
Molecular Formula: C23H31N3O3
Molecular Weight: 397.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12C(=O)N(CCCC#N)c1ccccc12
Standard InChI: InChI=1S/C23H31N3O3/c1-16(2)19-23(12-15-26(19)21(28)29-22(3,4)5)17-10-6-7-11-18(17)25(20(23)27)14-9-8-13-24/h6-7,10-11,16,19H,8-9,12,14-15H2,1-5H3/t19-,23-/m0/s1
Standard InChI Key: KTJFVNOLNIWCKP-CVDCTZTESA-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: 397.52 | Molecular Weight (Monoisotopic): 397.2365 | AlogP: 4.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: -0.29 |
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):