| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2093028
Max Phase: Preclinical
Molecular Formula: C24H42N2OS3
Molecular Weight: 470.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC[C@@H](SCCCCCC)C(=O)Nc1c(SC)cc(C)nc1SC
Standard InChI: InChI=1S/C24H42N2OS3/c1-6-8-10-12-13-14-16-20(30-17-15-11-9-7-2)23(27)26-22-21(28-4)18-19(3)25-24(22)29-5/h18,20H,6-17H2,1-5H3,(H,26,27)/t20-/m1/s1
Standard InChI Key: XAMYAYIMCKELIP-HXUWFJFHSA-N
Associated Targets(non-human)
Acyl coenzyme A:cholesterol acyltransferase 1 2344 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: 470.81 | Molecular Weight (Monoisotopic): 470.2459 | AlogP: 8.21 | #Rotatable Bonds: 17 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.13 | CX Basic pKa: 3.88 | CX LogP: 8.46 | CX LogD: 8.46 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.18 | Np Likeness Score: -0.78 |
References
| 1. McCarthy PA, Hamanaka ES, Marzetta CA, Bamberger MJ, Gaynor BJ, Chang G, Kelly SE, Inskeep PB, Mayne JT, Beyer TA.. (1994) Potent, selective, and systemically-available inhibitors of acyl-coenzyme A:cholesterol acyl transferase (ACAT)., 37 (9): [PMID:8176701] [10.1021/jm00035a002] |
Source
Source(1):