| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4249325
Max Phase: Preclinical
Molecular Formula: C23H29N3OS
Molecular Weight: 395.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)CCCSc1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C23H29N3OS/c1-15(2)17-9-7-10-18(16(3)4)22(17)26-21(27)13-8-14-28-23-24-19-11-5-6-12-20(19)25-23/h5-7,9-12,15-16H,8,13-14H2,1-4H3,(H,24,25)(H,26,27)
Standard InChI Key: KDJYGFIPWJQZFO-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: 395.57 | Molecular Weight (Monoisotopic): 395.2031 | AlogP: 6.32 | #Rotatable Bonds: 8 |
| 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: 6.40 | CX LogD: 6.40 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.35 | Np Likeness Score: -1.43 |
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):