| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4781966
Max Phase: Preclinical
Molecular Formula: C35H40ClN3O3
Molecular Weight: 586.18
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(C(=O)N(C)C)c(Cl)c3)c1)c1ccccc12
Standard InChI: InChI=1S/C35H40ClN3O3/c1-22(2)31-35(17-18-38(31)30(40)21-34(3,4)5)27-13-8-9-14-29(27)39(33(35)42)25-12-10-11-23(19-25)24-15-16-26(28(36)20-24)32(41)37(6)7/h8-16,19-20,22,31H,17-18,21H2,1-7H3/t31-,35-/m0/s1
Standard InChI Key: KHCXJRUQXRBLME-ZJJOJAIXSA-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 |
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Properties
| Molecular Weight: 586.18 | Molecular Weight (Monoisotopic): 585.2758 | AlogP: 7.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.93 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.46 | CX LogD: 6.46 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.32 | Np Likeness Score: -0.67 |
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):