Moligand™,≥98% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
YM17E is an inhibitor of acyl CoA:cholesterol acyltransferase ( ACAT ), with IC 50 of 44 nM in rabbit liver microsomes in vitro.
In Vitro
YM17E is as potent in inhibiting ACAT activity in the liver as in the intestine, with IC 50 values of 45 and 34 nM, respectively. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
In Vivo
YM17E (3, 10 and 30 mg/kg per day, p.o.) decreases total cholesterol, cholesteryl ester and non-HDL cholesterol in a dose-dependent manner. Total cholesterol and cholesteryl ester levels in liver do not decrease significantly after intravenous administration of YM17E, but do decrease significantly and in a dose-dependent manner after oral administration. YM17E (3, 5, 10 mg/kg, i.v.) significantly inhibits hepatic ACAT activities in a dose-dependent manner. YM17E produces a significant increase in 125 I-LDL clearance in atherogenic diet-fed rats after both oral and intravenous administration . YM17E inhibits production of [ 14 C]cholesteryloleate from [ 14 C]oleoyl CoA in a dose-dependent manner in both liver and intestinal microsomes used as enzyme sources. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
Form:Solid
IC50& Target:IC50: 44 nM (ACAT in rabbit liver microsomes)
| Canonical Smiles | CN(C)C1=CC=C(C=C1)NC(=O)N(CC2=CC(=CC=C2)CN(C3CCCCCC3)C(=O)NC4=CC=C(C=C4)N(C)C)C5CCCCCC5 |
|---|---|
| IUPAC Name | 1-cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea |
| InChIKey | LZQSLXDZJBXHRS-UHFFFAOYSA-N |
| INCHI | 1S/C40H56N6O2/c1-43(2)35-24-20-33(21-25-35)41-39(47)45(37-16-9-5-6-10-17-37)29-31-14-13-15-32(28-31)30-46(38-18-11-7-8-12-19-38)40(48)42-34-22-26-36(27-23-34)44(3)4/h13-15,20-28,37-38H,5-12,16-19,29-30H2,1-4H3,(H,41,47)(H,42,48) |
| Isomeric SMILES | CN(C)C1=CC=C(C=C1)NC(=O)N(CC2=CC(=CC=C2)CN(C3CCCCCC3)C(=O)NC4=CC=C(C=C4)N(C)C)C5CCCCCC5 |
| Alternate CAS | 124884-99-7 |
| MeSH Entry Terms | 1,3-bis((1-cycloheptyl-3-(4-dimethylaminophenyl)ureido)methyl)benzene dihydrochloride;YM 17E;YM17E |
| Molecular Weight | 652.91 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | N-phenylureas |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-phenylureas |
| Alternative Parents | Dialkylarylamines Aniline and substituted anilines Ureas Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | N-phenylurea - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Urea - Tertiary amine - Carbonic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. |
| External Descriptors | Not available |
| Solubility | DMSO : ≥ 125 mg/mL (191.45 mM) |
|---|---|
| Molecular Weight | 652.900 g/mol |
| XLogP3 | 8.200 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 10 |
| Exact Mass | 652.446 Da |
| Monoisotopic Mass | 652.446 Da |
| Topological Polar Surface Area | 71.200 Ų |
| Heavy Atom Count | 48 |
| Formal Charge | 0 |
| Complexity | 869.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
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