L-740093 - Moligand™ , Antagonist of CCK 1 receptor;Antagonist of CCK 2 receptor, CAS No.154967-59-6, Antagonist of CCK 1 receptor;Antagonist of CCK 2 receptor

CAS: 154967-59-6 Cat. No.: L611408 PubChem CID: 132980

GRADE & PURITY Moligand™

Synonyms

1-[(R)-5-(3-Aza-bicyclo[3.2.2]non-3-yl)-1-methyl-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-m-tolyl-urea | N-((3R)-5-(3-AZABICYCLO(3.2.2)NON-3-YL)-2,3-DIHYDRO-1-METHYL-2-OXO-1H-1,4-BENZODIAZEPIN-3-YL)-N'-(3-METHYLPHENYL)UREA | UREA, N-((3R)-5-(3-A

Storage

Room temperature

Specifications

Synonyms

1-[(R)-5-(3-Aza-bicyclo[3.2.2]non-3-yl)-1-methyl-2-oxo-2, 3-dihydro-1H-benzo[e][1, 4]diazepin-3-yl]-3-m-tolyl-urea | N-((3R)-5-(3-AZABICYCLO(3.2.2)NON-3-YL)-2, 3-DIHYDRO-1-METHYL-2-OXO-1H-1, 4-BENZODIAZEPIN-3-YL)-N'-(3-METHYLPHENYL)UREA | UREA, N-((3R)-5-(3-A

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of CCK 1 receptor;Antagonist of CCK 2 receptor

Names and Identifiers

• Canonical Smiles: Cc1cccc(c1)NC(=O)N[C@@H]1N=C(N2CC3CCC(C2)CC3)c2c(N(C1=O)C)cccc2
• IUPAC Name: 1-[(3R)-5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
• InChIKey: QYERABWMFRRINX-XWEVFREBSA-N
• INCHI: 1S/C26H31N5O2/c1-17-6-5-7-20(14-17)27-26(33)29-23-25(32)30(2)22-9-4-3-8-21(22)24(28-23)31-15-18-10-11-19(16-31)13-12-18/h3-9,14,18-19,23H,10-13,15-16H2,1-2H3,(H2,27,29,33)/t18?,19?,23-/m0/s1
• Isomeric SMILES: CC1=CC(=CC=C1)NC(=O)N[C@H]2C(=O)N(C3=CC=CC=C3C(=N2)N4CC5CCC(C4)CC5)C
• PubChem CID: 132980

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: Alpha amino acids and derivatives N-phenylureas Toluenes Azepanes Imidolactams Tertiary carboxylic acid amides Ureas Lactams Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxamidines Carboximidamides Organopnictogen compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,4-benzodiazepine - Alpha-amino acid or derivatives - N-phenylurea - Azepane - Toluene - Monocyclic benzene moiety - Benzenoid - Imidolactam - Tertiary carboxylic acid amide - Urea - Carboxamide group - Carbonic acid derivative - Lactam - Propargyl-type 1,3-dipolar organic compound - Azacycle - Carboximidamide - Organic 1,3-dipolar compound - Amidine - Carboxylic acid amidine - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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: 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

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 (3 Activities)

Discover Target: CCKBR

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

Chemical and Physical Properties

• Molecular Weight: 445.600 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 445.248 Da
• Monoisotopic Mass: 445.248 Da
• Topological Polar Surface Area: 77.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 748.000
• 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