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ID: ALA3936899
Max Phase: Preclinical
Molecular Formula: C38H46N2O5
Molecular Weight: 610.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)C(Cc1ccccc1)Cc1ccc(OC(=O)CN2CCCCCC2=O)cc1
Standard InChI: InChI=1S/C38H46N2O5/c1-26(2)32-14-11-15-33(27(3)4)38(32)39-35(42)24-34(41)30(22-28-12-7-5-8-13-28)23-29-17-19-31(20-18-29)45-37(44)25-40-21-10-6-9-16-36(40)43/h5,7-8,11-15,17-20,26-27,30H,6,9-10,16,21-25H2,1-4H3,(H,39,42)
Standard InChI Key: NCYIHYBRISFJLW-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: 610.80 | Molecular Weight (Monoisotopic): 610.3407 | AlogP: 7.24 | #Rotatable Bonds: 13 |
| 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: 8.16 | CX LogD: 8.16 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.13 | Np Likeness Score: -0.59 |
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):