| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798878
Max Phase: Preclinical
Molecular Formula: C33H38N2O5S
Molecular Weight: 574.74
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H]1N(C(=O)C(C)(C)C)CC[C@@]12C(=O)N(c1cccc(-c3ccc(CO)c(S(C)(=O)=O)c3)c1)c1ccccc12
Standard InChI: InChI=1S/C33H38N2O5S/c1-21(2)29-33(16-17-34(29)30(37)32(3,4)5)26-12-7-8-13-27(26)35(31(33)38)25-11-9-10-22(18-25)23-14-15-24(20-36)28(19-23)41(6,39)40/h7-15,18-19,21,29,36H,16-17,20H2,1-6H3/t29-,33-/m0/s1
Standard InChI Key: ZFNSEUOEUALZPD-ZQAZVOLISA-N
Associated Targets(Human)
LXR-alpha 2891 Activities
LXR-beta 3841 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: 574.74 | Molecular Weight (Monoisotopic): 574.2501 | AlogP: 5.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 94.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 0.31 | CX LogP: 4.70 | CX LogD: 4.70 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.44 | Np Likeness Score: -0.35 |
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):