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L-97-1 , CAS No.770703-20-3, Antagonist of A 1 receptor
Basic Description
Synonyms
L-97-1 | 770703-20-3 | UNII-31SPV65I6F | 31SPV65I6F | 3-(2-(4-Aminophenyl)ethyl)-8-benzyl-7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-1-propylxanthine | 1H-Purine-2,6-dione, 3-(2-(4-aminophenyl)ethyl)-7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-8-(phenylmethyl)
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
ANTAGONIST
Mechanism of action
Antagonist of A 1 receptor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Imidazopyrimidines
Subclass
Purines and purine derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Xanthines
Alternative Parents
6-oxopurines Alkaloids and derivatives Aniline and substituted anilines Pyrimidones N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Trialkylamines Lactams 1,2-aminoalcohols Azacyclic compounds Primary amines Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Xanthine - Purinone - 6-oxopurine - Alkaloid or derivatives - Aniline or substituted anilines - Pyrimidone - Benzenoid - Pyrimidine - N-substituted imidazole - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Imidazole - Azole - Urea - Tertiary aliphatic amine - Tertiary amine - Lactam - 1,2-aminoalcohol - Azacycle - Alkanolamine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
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
3-[2-(4-aminophenyl)ethyl]-7-[2-(ethyl-(2-hydroxyethyl)amino)ethyl]-8-(phenylmethyl)-1-propylpurine-2,6-dione
INCHI
InChI=1S/C29H38N6O3/c1-3-15-35-28(37)26-27(34(29(35)38)16-14-22-10-12-24(30)13-11-22)31-25(21-23-8-6-5-7-9-23)33(26)18-17-32(4-2)19-20-36/h5-13,36H,3-4,14-21,30H2,1-2H3
InChIKey
QVEHDKFBFDUCEZ-UHFFFAOYSA-N
Smiles
OCCN(CCn1c(Cc2ccccc2)nc2c1c(=O)n(CCC)c(=O)n2CCc1ccc(cc1)N)CC
Isomeric SMILES
CCCN1C(=O)C2=C(N=C(N2CCN(CC)CCO)CC3=CC=CC=C3)N(C1=O)CCC4=CC=C(C=C4)N
PubChem CID
11627742
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
518.600 g/mol
XLogP3
3.300
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
13
Exact Mass
518.301 Da
Monoisotopic Mass
518.301 Da
Topological Polar Surface Area
108.000 Ų
Heavy Atom Count
38
Formal Charge
0
Complexity
755.000
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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