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ID: ALA3976360
Max Phase: Preclinical
Molecular Formula: C24H31N3
Molecular Weight: 361.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCNc1cc(-c2ccccc2)nn1-c1ccccc1
Standard InChI: InChI=1S/C24H31N3/c1-2-3-4-5-6-7-14-19-25-24-20-23(21-15-10-8-11-16-21)26-27(24)22-17-12-9-13-18-22/h8-13,15-18,20,25H,2-7,14,19H2,1H3
Standard InChI Key: VZNUUKKRUURWGP-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: 361.53 | Molecular Weight (Monoisotopic): 361.2518 | AlogP: 6.70 | #Rotatable Bonds: 11 |
| Polar Surface Area: 29.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.93 | CX LogP: 7.20 | CX LogD: 7.20 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.38 | Np Likeness Score: -1.15 |
References
| 1. (2014) Method for selectively inhibiting ACAT1 in the treatment of neurodegenerative diseases, |
Source
Source(1):