YM 022 - Moligand™, ≥99%(HPLC) , Antagonist of CCK 1 receptor;Antagonist of CCK 2 receptor, CAS No.145084-28-2, Antagonist of CCK 1 receptor;Antagonist of CCK 2 receptor

CAS: 145084-28-2 Cat. No.: Y286779 分子式: C₃₂H₂₈N₄O₃ 分子量: 516.6 EC番号: 803-039-9 PubChem CID: 122130

グレード＆純度 Moligand™, ≥99%(HPLC)

Synonyms

DTXSID40932492 | SCHEMBL2870373 | r-1-(2,3-dihydro-1-(2-methylphenacyl)-2-oxo-5-phenyl-1h-1,4-benzodiazepin-3-yl)-3(3-methylphenyl)urea | HY-103355 | Q27089258 | AKOS027378207 | YCXFHPUBGMMWJQ-PMERELPUSA-N | (R)-N-[2,3-DIHYDRO-1-[2-(2-METHYLPHENYL)-2-OXOE

Storage

Room temperature

Shipped In

Normal

仕様

同義語

DTXSID40932492 | SCHEMBL2870373 | r-1-(2,3-dihydro-1-(2-methylphenacyl)-2-oxo-5-phenyl-1h-1,4-benzodiazepin-3-yl)-3(3-methylphenyl)urea | HY-103355 | Q27089258 | AKOS027378207 | YCXFHPUBGMMWJQ-PMERELPUSA-N | (R)-N-[2,3-DIHYDRO-1-[2-(2-METHYLPHENYL)-2-OXOE

仕様と純度

Moligand™, ≥99%(HPLC)

生化学的・生理学的メカニズム

Extremely potent and highly selective non-peptide CCK2silent antagonist (Kivalues are 68 pM and 63 nM at CCK2and CCK1receptors respectively). Actsin vivoto potently inhibit gastrin-induced gastric acid secretion and histidine decarboxylase activation with

保管条件

Room temperature

入荷

Normal

等級

Moligand™

アクションタイプ

ANTAGONIST

作用メカニズム

Antagonist of CCK 1 receptor;Antagonist of CCK 2 receptor

純度

≥99%(HPLC)

名前と識別子

カノニカル・スマイル

CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)CC(=O)C5=CC=CC=C5C

IUPAC Name

1-(3-methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

InChIKey

YCXFHPUBGMMWJQ-PMERELPUSA-N

INCHI

1S/C32H28N4O3/c1-21-11-10-15-24(19-21)33-32(39)35-30-31(38)36(20-28(37)25-16-7-6-12-22(25)2)27-18-9-8-17-26(27)29(34-30)23-13-4-3-5-14-23/h3-19,30H,20H2,1-2H3,(H2,33,35,39)/t30-/m0/s1

異性体SMILES

CC1=CC(=CC=C1)NC(=O)N[C@H]2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)CC(=O)C5=CC=CC=C5C

WGKドイツ

3

代替CAS番号

145084-28-2

PubChem CID

122130

MeSH用語

1-(2,3-dihydro-1-(2'-methylphenacyl)-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-3-(3-methylphenyl)urea;YM 022;YM-022;YM022

分子量

516.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: 1,4-benzodiazepines N-phenylureas Alpha amino acids and derivatives Benzoyl derivatives Aryl alkyl ketones Toluenes Tertiary carboxylic acid amides Ureas Lactams Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Benzodiazepine - 1,4-benzodiazepine - Alpha-amino acid or derivatives - N-phenylurea - Benzoyl - Aryl alkyl ketone - Toluene - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Ketimine - Lactam - Carbonic acid derivative - Urea - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organopnictogen compound - Hydrocarbon derivative - Imine - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

関連ターゲット（人間）

CCKAR Tclin Cholecystokinin receptor type A (1 Activities)

Discover Target: CCKAR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CCKBR Tclin Gastrin/cholecystokinin type B receptor (1 Activities)

Discover Target: CCKBR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CCKBR Tclin Cholecystokinin B receptor (3550 Activities)

Discover Target: CCKBR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CCKBR Tclin Cholecystokinin receptor (506 Activities)

Discover Target: CCKBR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

Cruzipain (33337 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cckar Cholecystokinin A receptor (90 Activities)

Discover Target: Cckar

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Canis familiaris (36305 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 51.66, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 5.17, Max Conc. mM: 10
• 分子量: 516.600 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 516.216 Da
• Monoisotopic Mass: 516.216 Da
• Topological Polar Surface Area: 90.900 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 913.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

よくある質問

What is the purity of this product, and how is it determined?

This product is supplied at ≥99% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 145084-28-2, the molecular formula is C??H??N?O?, and the molecular weight is 516.6 g/mol. InChIKey YCXFHPUBGMMWJQ-PMERELPUSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.