| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4250104
Max Phase: Preclinical
Molecular Formula: C28H39N3O2S
Molecular Weight: 481.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2ccc(CN(C)C)cc2o1
Standard InChI: InChI=1S/C28H39N3O2S/c1-19(2)22-11-10-12-23(20(3)4)27(22)30-26(32)13-8-7-9-16-34-28-29-24-15-14-21(18-31(5)6)17-25(24)33-28/h10-12,14-15,17,19-20H,7-9,13,16,18H2,1-6H3,(H,30,32)
Standard InChI Key: BMPBCKPDWXNJAA-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: 481.71 | Molecular Weight (Monoisotopic): 481.2763 | AlogP: 7.43 | #Rotatable Bonds: 12 |
| Polar Surface Area: 58.37 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.61 | CX LogP: 7.29 | CX LogD: 6.05 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.22 | Np Likeness Score: -1.34 |
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):