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ID: ALA513892
Max Phase: Preclinical
Molecular Formula: C23H38N2O
Molecular Weight: 358.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCN1CCc2c(C)cc(C)c(NC(=O)C(C)(C)C)c21
Standard InChI: InChI=1S/C23H38N2O/c1-7-8-9-10-11-12-14-25-15-13-19-17(2)16-18(3)20(21(19)25)24-22(26)23(4,5)6/h16H,7-15H2,1-6H3,(H,24,26)
Standard InChI Key: SABKBGUARPNLAS-UHFFFAOYSA-N
Associated Targets(Human)
Acyl coenzyme A:cholesterol acyltransferase 1 857 Activities
THP-1 11052 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Brain 4256 Activities
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Acyl-CoA:cholesterol acyltransferase 1121 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
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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: 358.57 | Molecular Weight (Monoisotopic): 358.2984 | AlogP: 6.01 | #Rotatable Bonds: 8 |
| Polar Surface Area: 32.34 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.88 | CX LogP: 7.29 | CX LogD: 7.29 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.58 | Np Likeness Score: -0.82 |
References
| 1. Takahashi K, Kasai M, Ohta M, Shoji Y, Kunishiro K, Kanda M, Kurahashi K, Shirahase H.. (2008) Novel indoline-based acyl-CoA:cholesterol acyltransferase inhibitor with antiperoxidative activity: improvement of physicochemical properties and biological activities by introduction of carboxylic acid., 51 (15): [PMID:18620381] [10.1021/jm800248r] |
| 2. Shoji Y, Takahashi K, Ohta M, Kasai M, Kunishiro K, Kanda M, Yogai S, Takeuchi Y, Shirahase H.. (2009) Novel indoline-based acyl-CoA: cholesterol acyltransferase inhibitor: Effects of introducing a methanesulfonamide group on physicochemical properties and biological activities., 17 (16): [PMID:19608421] [10.1016/j.bmc.2009.06.047] |
| 3. Bhattacharjee P, Rutland N, Iyer MR.. (2022) Targeting Sterol O-Acyltransferase/Acyl-CoA:Cholesterol Acyltransferase (ACAT): A Perspective on Small-Molecule Inhibitors and Their Therapeutic Potential., 65 (24.0): [PMID:36473091] [10.1021/acs.jmedchem.2c01265] |
Source
Source(1):