| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4245998
Max Phase: Preclinical
Molecular Formula: C26H35N3OS
Molecular Weight: 437.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCSc1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C26H35N3OS/c1-18(2)20-12-11-13-21(19(3)4)25(20)29-24(30)16-7-5-6-10-17-31-26-27-22-14-8-9-15-23(22)28-26/h8-9,11-15,18-19H,5-7,10,16-17H2,1-4H3,(H,27,28)(H,29,30)
Standard InChI Key: FAWWPUVRWDMKRA-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: 437.65 | Molecular Weight (Monoisotopic): 437.2501 | AlogP: 7.49 | #Rotatable Bonds: 11 |
| Polar Surface Area: 57.78 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.48 | CX Basic pKa: 4.26 | CX LogP: 7.73 | CX LogD: 7.73 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.24 | Np Likeness Score: -1.21 |
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):