| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4250566
Max Phase: Preclinical
Molecular Formula: C24H31N3O2S
Molecular Weight: 425.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2ccncc2o1
Standard InChI: InChI=1S/C24H31N3O2S/c1-16(2)18-9-8-10-19(17(3)4)23(18)27-22(28)11-6-5-7-14-30-24-26-20-12-13-25-15-21(20)29-24/h8-10,12-13,15-17H,5-7,11,14H2,1-4H3,(H,27,28)
Standard InChI Key: XDYXDEXDHXIILT-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: 425.60 | Molecular Weight (Monoisotopic): 425.2137 | AlogP: 6.76 | #Rotatable Bonds: 10 |
| Polar Surface Area: 68.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.74 | CX LogP: 6.13 | CX LogD: 6.13 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.29 | Np Likeness Score: -1.14 |
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):