| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2093029
Max Phase: Preclinical
Molecular Formula: C26H40N2OS2
Molecular Weight: 460.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC[C@@H](SCCCCCC)C(=O)Nc1c(SC)ccc2ncccc12
Standard InChI: InChI=1S/C26H40N2OS2/c1-4-6-8-10-11-12-16-24(31-20-13-9-7-5-2)26(29)28-25-21-15-14-19-27-22(21)17-18-23(25)30-3/h14-15,17-19,24H,4-13,16,20H2,1-3H3,(H,28,29)/t24-/m1/s1
Standard InChI Key: AIEKUIKBYWMJMS-XMMPIXPASA-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: 460.75 | Molecular Weight (Monoisotopic): 460.2582 | AlogP: 8.33 | #Rotatable Bonds: 16 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.10 | CX Basic pKa: 4.32 | CX LogP: 8.48 | CX LogD: 8.48 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.20 | Np Likeness Score: -0.75 |
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):