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CID1792197 , CAS No.1164479-69-9, Agonist of GPR55
Basic Description
Synonyms
CID 1792197
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
AGONIST
Mechanism of action
Agonist of GPR55
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
N-phenylthioureas
Intermediate Tree Nodes
Not available
Direct Parent
N-acyl-phenylthioureas
Alternative Parents
Coumaric acids and derivatives Benzenesulfonamides Sulfanilides Benzenesulfonyl compounds Anisoles Styrenes Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Organosulfonamides Aminosulfonyl compounds Thioureas Carboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
N-acyl-phenylthiourea - Cinnamic acid or derivatives - Coumaric acid or derivatives - Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Methoxybenzene - Anisole - Styrene - Phenol ether - Phenoxy compound - Alkyl aryl ether - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Thiourea - Carboxylic acid derivative - Ether - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organosulfur compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as n-acyl-phenylthioureas. These are thiourea derivatives where one nitrogen atom of the urea group is linked to a phenyl group and the other is acylated.
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-methoxyphenyl)-N-[[4-(methyl-phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
INCHI
InChI=1S/C24H23N3O4S2/c1-27(20-9-4-3-5-10-20)33(29,30)21-15-13-19(14-16-21)25-24(32)26-23(28)17-12-18-8-6-7-11-22(18)31-2/h3-17H,1-2H3,(H2,25,26,28,32)/b17-12+
InChIKey
XOMQERYBMDFBAG-SFQUDFHCSA-N
Smiles
COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(cc1)S(=O)(=O)N(c1ccccc1)C
Isomeric SMILES
CN(C1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)/C=C/C3=CC=CC=C3OC
PubChem CID
1792197
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
481.600 g/mol
XLogP3
4.600
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
7
Exact Mass
481.113 Da
Monoisotopic Mass
481.113 Da
Topological Polar Surface Area
128.000 Ų
Heavy Atom Count
33
Formal Charge
0
Complexity
782.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
1
Covalently-Bonded Unit Count
1
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