L-365,260 - Moligand™, ≥99%(HPLC) , Antagonist of CCK 1 receptor;Antagonist of CCK 2 receptor, CAS No.118101-09-0, Antagonist of CCK 1 receptor;Antagonist of CCK 2 receptor

CAS: 118101-09-0 Cat. No.: L287661 Molecular Weight: 398.46 EC Number: 633-024-0

GRADE & PURITY Moligand™, ≥99%(HPLC)

Synonyms

UNII-370JHF4586 | (R)-N-(2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-N'-(3-methylphenyl)-urea | MS-26737 | CHEBI:79548 | PDSP1_000921 | SCHEMBL5931098 | L365260 | L-365260 | L 365,260 | Urea, N-(2,3-dihydro-1-methyl-2-oxo-5-phenyl-1H-1,

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

UNII-370JHF4586 | (R)-N-(2, 3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1, 4-benzodiazepin-3-yl)-N'-(3-methylphenyl)-urea | MS-26737 | CHEBI:79548 | PDSP1_000921 | SCHEMBL5931098 | L365260 | L-365260 | L 365, 260 | Urea, N-(2, 3-dihydro-1-methyl-2-oxo-5-phenyl-1H-1,

Specifications & Purity

Moligand™, ≥99%(HPLC)

Biochemical and Physiological Mechanisms

Selective cholecystokinin receptor 2 (CCK2) antagonist (IC50values are 2 and 280 nM at CCK2and CCK1receptors respectively) that is inactive at a range of other receptors including opiate, muscarinic acetylcholine, α- andβadrenergic, histamine, angiotensin

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of CCK 1 receptor;Antagonist of CCK 2 receptor

Purity

≥99%(HPLC)

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)C
• IUPAC Name: 1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
• InChIKey: KDFQABSFVYLGPM-QFIPXVFZSA-N
• INCHI: 1S/C24H22N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h3-15,22H,1-2H3,(H2,25,27,30)/t22-/m0/s1
• Isomeric SMILES: CC1=CC(=CC=C1)NC(=O)N[C@H]2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)C
• Molecular Weight: 398.46
• Reaxy-Rn: 6490820
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6490820&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodiazepines
      • Subclass 1,4-benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodiazepines
• Subclass: 1,4-benzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-benzodiazepines
• Alternative Parents: N-phenylureas Alpha amino acids and derivatives Toluenes Tertiary carboxylic acid amides Ureas Lactams Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,4-benzodiazepine - Alpha-amino acid or derivatives - N-phenylurea - Toluene - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Urea - Carboxamide group - Ketimine - Lactam - Carbonic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Imine - Organic nitrogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
• External Descriptors: benzodiazepine

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

Associated Targets(Human)

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 (35 Activities)

Discover Target: CCKBR

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

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (2 Activities)

Discover Target: KCNH2

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

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 39.85, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 39.85, Max Conc. mM: 100
• Sensitivity: light sensitive
• Molecular Weight: 398.500 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 398.174 Da
• Monoisotopic Mass: 398.174 Da
• Topological Polar Surface Area: 73.800 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 658.000
• 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

References

1. Yuanyuan Cao, Shuyi Shan, Yitong Lu, Jialu Luo, Yilin Li, Rongzhang Hao.  (2022)  Tuning toxic properties of polyethylene glycol-based deep eutectic solvents for achieving greener solvents.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2022.120879]

2. Zhuang He, Yunqiu Zhang, Jiapei Lv, Shuxing Zhou, Jianrui Niu, Zaixing Li, Xinzhong Wang, Thomas Wågberg, Guangzhi Hu.  (2022)  Microwave-assisted synthesis of amorphous cobalt nanoparticle decorated N-doped biochar for highly efficient degradation of sulfamethazine via peroxymonosulfate activation.  Journal of Water Process Engineering,      [PMID:] [10.1016/j.jwpe.2022.103226]

3. Y. Ma, A.Y. Chen, X.F. Xie, X.Y. Wang, D. Wang, P. Wang, H.J. Li, J.H. Yang, Y. Li.  (2019)  Doping effect and fluorescence quenching mechanism of N-doped graphene quantum dots in the detection of dopamine.  TALANTA,      [PMID:30683406] [10.1016/j.talanta.2019.01.001]