| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4789178
Max Phase: Preclinical
Molecular Formula: C27H32N2O5
Molecular Weight: 464.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(N2C(=O)[C@@]3(CCN(C(=O)OC(C)(C)C)[C@H]3C(C)C)c3ccccc32)cc1
Standard InChI: InChI=1S/C27H32N2O5/c1-17(2)22-27(15-16-28(22)25(32)34-26(3,4)5)20-9-7-8-10-21(20)29(24(27)31)19-13-11-18(12-14-19)23(30)33-6/h7-14,17,22H,15-16H2,1-6H3/t22-,27-/m0/s1
Standard InChI Key: GSGUVPLJGSFRNH-CUNXSJBXSA-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: 464.56 | Molecular Weight (Monoisotopic): 464.2311 | AlogP: 5.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.86 | CX LogD: 4.86 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.59 | Np Likeness Score: -0.14 |
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):