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ID: ALA3905226
Max Phase: Preclinical
Molecular Formula: C30H35NO3
Molecular Weight: 457.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)C(Cc1ccccc1)Cc1ccc(O)cc1
Standard InChI: InChI=1S/C30H35NO3/c1-20(2)26-11-8-12-27(21(3)4)30(26)31-29(34)19-28(33)24(17-22-9-6-5-7-10-22)18-23-13-15-25(32)16-14-23/h5-16,20-21,24,32H,17-19H2,1-4H3,(H,31,34)
Standard InChI Key: AYQKSEDWAPITKW-UHFFFAOYSA-N
Associated Targets(Human)
Acyl coenzyme A:cholesterol acyltransferase 1 857 Activities
Acyl coenzyme A:cholesterol acyltransferase 2 288 Activities
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Associated Targets(non-human)
Sterol O-acyltransferase 2 51 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Sterol O-acyltransferase 1 51 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 457.61 | Molecular Weight (Monoisotopic): 457.2617 | AlogP: 6.64 | #Rotatable Bonds: 10 |
| Polar Surface Area: 66.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.50 | CX Basic pKa: | CX LogP: 8.02 | CX LogD: 8.02 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.34 | Np Likeness Score: -0.15 |
References
| 1. (2014) Method for selectively inhibiting ACAT1 in the treatment of neurodegenerative diseases, |
| 2. (2015) Method for selectively inhibiting ACAT1 in the treatment of alzheimer's disease, |
Source
Source(2):