| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4796152
Max Phase: Preclinical
Molecular Formula: C34H40N2O5S
Molecular Weight: 588.77
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H]1N(C(=O)CC(C)(C)C)CC[C@@]12C(=O)N(c1cccc(-c3ccc(CO)c(S(C)(=O)=O)c3)c1)c1ccccc12
Standard InChI: InChI=1S/C34H40N2O5S/c1-22(2)31-34(16-17-35(31)30(38)20-33(3,4)5)27-12-7-8-13-28(27)36(32(34)39)26-11-9-10-23(18-26)24-14-15-25(21-37)29(19-24)42(6,40)41/h7-15,18-19,22,31,37H,16-17,20-21H2,1-6H3/t31-,34-/m0/s1
Standard InChI Key: CJRGDJGNDOAXBL-VBTAUBHQSA-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: 588.77 | Molecular Weight (Monoisotopic): 588.2658 | AlogP: 5.86 | #Rotatable Bonds: 6 |
| 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: | CX LogP: 4.63 | CX LogD: 4.63 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.39 | Np Likeness Score: -0.33 |
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):