| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4249787
Max Phase: Preclinical
Molecular Formula: C29H40N2O2S
Molecular Weight: 480.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCCCSc1nc2ccccc2o1
Standard InChI: InChI=1S/C29H40N2O2S/c1-21(2)23-15-14-16-24(22(3)4)28(23)31-27(32)19-10-8-6-5-7-9-13-20-34-29-30-25-17-11-12-18-26(25)33-29/h11-12,14-18,21-22H,5-10,13,19-20H2,1-4H3,(H,31,32)
Standard InChI Key: LRDOHXSZCSCTAS-UHFFFAOYSA-N
Associated Targets(non-human)
Acyl coenzyme A:cholesterol acyltransferase 1 295 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 480.72 | Molecular Weight (Monoisotopic): 480.2810 | AlogP: 8.93 | #Rotatable Bonds: 14 |
| Polar Surface Area: 55.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 9.12 | CX LogD: 9.12 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.18 | Np Likeness Score: -1.03 |
References
| 1. Shibuya K, Kawamine K, Miura T, Ozaki C, Edano T, Mizuno K, Yoshinaka Y, Tsunenari Y.. (2018) Design, synthesis and pharmacology of aortic-selective acyl-CoA: Cholesterol O-acyltransferase (ACAT/SOAT) inhibitors., 26 (14): [PMID:29945757] [10.1016/j.bmc.2018.06.024] |
Source
Source(1):