| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA563918
Max Phase: Preclinical
Molecular Formula: C20H33N3O4S
Molecular Weight: 411.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOCCN1CCc2c(C)c(NS(C)(=O)=O)c(C)c(NC(=O)C(C)(C)C)c21
Standard InChI: InChI=1S/C20H33N3O4S/c1-8-27-12-11-23-10-9-15-13(2)16(22-28(7,25)26)14(3)17(18(15)23)21-19(24)20(4,5)6/h22H,8-12H2,1-7H3,(H,21,24)
Standard InChI Key: KNEHLMHPIRXMHL-UHFFFAOYSA-N
Associated Targets(Human)
THP-1 11052 Activities
Associated Targets(non-human)
Acyl-CoA:cholesterol acyltransferase 1121 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 411.57 | Molecular Weight (Monoisotopic): 411.2192 | AlogP: 3.06 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.13 | CX Basic pKa: 2.19 | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.67 | Np Likeness Score: -1.09 |
References
| 1. 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] |
Source
Source(1):