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[³H]L365260 , CAS No.H614149, Antagonist of CCK 2 receptor
Basic Description
Synonyms
N-(2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-N'-(3-methylphenyl)-urea | N-(1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl)-N'-(3-methylphenyl)carbamimidic acid | GTPL3477 | (R)-L 365260 | BDBM50452555 | [3H]L365260 | KD
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
ANTAGONIST
Mechanism of action
Antagonist of CCK 2 receptor
Taxonomic Classification
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
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylphenyl)urea
INCHI
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)
InChIKey
KDFQABSFVYLGPM-UHFFFAOYSA-N
Smiles
Cc1cccc(c1)NC(=O)NC1N=C(c2ccccc2)c2c(N(C1=O)C)cccc2
Isomeric SMILES
CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)C
PubChem CID
104929
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
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
0
Undefined Atom Stereocenter Count
1
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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