| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1794873
Max Phase: Preclinical
Molecular Formula: C56H52N4O6S2
Molecular Weight: 941.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@]1(O)CC(=O)O[C@@H](CSc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)C1.C[C@]1(O)CC(=O)O[C@@H](CSc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)C1
Standard InChI: InChI=1S/2C28H26N2O3S/c2*1-28(32)17-23(33-24(31)18-28)19-34-27-29-25(20-11-5-2-6-12-20)26(21-13-7-3-8-14-21)30(27)22-15-9-4-10-16-22/h2*2-16,23,32H,17-19H2,1H3/t23-,28+;23-,28-/m11/s1
Standard InChI Key: QMSIEPWQQFKOOJ-AILPMTMLSA-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: 941.19 | Molecular Weight (Monoisotopic): 940.3328 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Harris NV, Smith C, Ashton MJ, Bridge AW, Bush RC, Coffee EC, Dron DI, Harper MF, Lythgoe DJ, Newton CG.. (1992) Acyl-CoA:cholesterol O-acyl transferase (ACAT) inhibitors. 1. 2-(Alkylthio)-4,5-diphenyl-1H-imidazoles as potent inhibitors of ACAT., 35 (23): [PMID:1447739] [10.1021/jm00101a016] |
Source
Source(1):