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ID: ALA3899908
Max Phase: Preclinical
Molecular Formula: C43H56N2O5
Molecular Weight: 680.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)C(Cc1ccccc1)Cc1ccc(OC(=O)CCCCCCN2CCCCCC2=O)cc1
Standard InChI: InChI=1S/C43H56N2O5/c1-31(2)37-18-15-19-38(32(3)4)43(37)44-40(47)30-39(46)35(28-33-16-9-7-10-17-33)29-34-22-24-36(25-23-34)50-42(49)21-12-5-6-13-26-45-27-14-8-11-20-41(45)48/h7,9-10,15-19,22-25,31-32,35H,5-6,8,11-14,20-21,26-30H2,1-4H3,(H,44,47)
Standard InChI Key: YXOPOKKYMJEBRR-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
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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: 680.93 | Molecular Weight (Monoisotopic): 680.4189 | AlogP: 9.19 | #Rotatable Bonds: 18 |
| Polar Surface Area: 92.78 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.09 | CX Basic pKa: | CX LogP: 10.02 | CX LogD: 10.02 |
| Aromatic Rings: 3 | Heavy Atoms: 50 | QED Weighted: 0.06 | Np Likeness Score: -0.46 |
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):