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ID: ALA3978838
Max Phase: Preclinical
Molecular Formula: C24H29N3O
Molecular Weight: 375.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1
Standard InChI: InChI=1S/C24H29N3O/c1-2-3-4-5-6-13-18-24(28)25-23-19-22(20-14-9-7-10-15-20)26-27(23)21-16-11-8-12-17-21/h7-12,14-17,19H,2-6,13,18H2,1H3,(H,25,28)
Standard InChI Key: RPPQCOFPEYZKET-UHFFFAOYSA-N
Associated Targets(Human)
Acyl coenzyme A:cholesterol acyltransferase 2 288 Activities
Acyl coenzyme A:cholesterol acyltransferase 1 857 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: 375.52 | Molecular Weight (Monoisotopic): 375.2311 | AlogP: 6.23 | #Rotatable Bonds: 10 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.73 | CX Basic pKa: 1.38 | CX LogP: 6.79 | CX LogD: 6.79 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.43 | Np Likeness Score: -1.32 |
References
| 1. (2014) Method for selectively inhibiting ACAT1 in the treatment of neurodegenerative diseases, |
Source
Source(1):