| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA556503
Max Phase: Preclinical
Molecular Formula: C22H35N3O3S
Molecular Weight: 421.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c2c(c(NC(=O)C(C)(C)C)c(C)c1NS(C)(=O)=O)N(CC1CCCC1)CC2
Standard InChI: InChI=1S/C22H35N3O3S/c1-14-17-11-12-25(13-16-9-7-8-10-16)20(17)19(23-21(26)22(3,4)5)15(2)18(14)24-29(6,27)28/h16,24H,7-13H2,1-6H3,(H,23,26)
Standard InChI Key: CLDKXNKKBNATOL-UHFFFAOYSA-N
Associated Targets(Human)
THP-1 11052 Activities
Associated Targets(non-human)
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
| 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: 421.61 | Molecular Weight (Monoisotopic): 421.2399 | AlogP: 4.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.51 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.14 | CX Basic pKa: 4.63 | CX LogP: 4.23 | CX LogD: 4.23 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.75 | Np Likeness Score: -0.84 |
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):