| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4797625
Max Phase: Preclinical
Molecular Formula: C28H34N2O7S
Molecular Weight: 542.65
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)cc1S(C)(=O)=O
Standard InChI: InChI=1S/C28H34N2O7S/c1-17(2)23-28(14-15-29(23)26(33)37-27(3,4)5)20-10-8-9-11-21(20)30(25(28)32)18-12-13-19(24(31)36-6)22(16-18)38(7,34)35/h8-13,16-17,23H,14-15H2,1-7H3/t23-,28-/m0/s1
Standard InChI Key: KSVDNWDVCLUALT-FIPFOOKPSA-N
Associated Targets(Human)
LXR-beta 3841 Activities
LXR-alpha 2891 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 542.65 | Molecular Weight (Monoisotopic): 542.2087 | AlogP: 4.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 110.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.52 | Np Likeness Score: -0.44 |
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):