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ASN04450772 , CAS No.A607773, Agonist of GPR17
Basic Description
Synonyms
ASN 04450772;ASN-04450772
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
AGONIST
Mechanism of action
Agonist of GPR17
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Alkaloids and derivatives
Class
Amaryllidaceae alkaloids
Subclass
Norbelladine-type amaryllidaceae alkaloids
Intermediate Tree Nodes
Not available
Direct Parent
Norbelladine-type amaryllidaceae alkaloids
Alternative Parents
Alpha amino acids and derivatives Phenylacetamides 2-heteroaryl carboxamides Anisoles Methoxybenzenes Phenoxy compounds Thiazolecarboxamides Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Aminothiazoles Vinylogous amides Heteroaromatic compounds Furans Tertiary carboxylic acid amides Primary carboxylic acid amides Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Primary amines
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Norbelladine skeleton - Alpha-amino acid or derivatives - Phenylacetamide - 2-heteroaryl carboxamide - Phenoxy compound - Anisole - Phenol ether - Thiazolecarboxamide - Thiazolecarboxylic acid or derivatives - Methoxybenzene - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - 1,2-thiazolamine - Monocyclic benzene moiety - Benzenoid - Thiazole - Heteroaromatic compound - Azole - Furan - Tertiary carboxylic acid amide - Vinylogous amide - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Primary carboxylic acid amide - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Azacycle - Oxacycle - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Amine - Organic nitrogen compound - Primary amine - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as norbelladine-type amaryllidaceae alkaloids. These are amaryllidaceae alkaloids compounds containing the norbelladine skeleton. They are derived initially from the condensation of tyramine and protocatechuic aldehyde or its derivatives in plants.
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
4-amino-N'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
INCHI
InChI=1S/C26H25N5O6S/c1-36-18-10-4-15(5-11-18)13-29-25(34)22(16-6-8-17(32)9-7-16)31(14-19-3-2-12-37-19)26(35)23-20(27)21(24(28)33)30-38-23/h2-12,22,32H,13-14,27H2,1H3,(H2,28,33)(H,29,34)
InChIKey
TVONKIFIPYRNRD-UHFFFAOYSA-N
Smiles
COc1ccc(cc1)CNC(=O)C(N(C(=O)c1snc(c1N)C(=O)N)Cc1ccco1)c1ccc(cc1)O
Isomeric SMILES
COC1=CC=C(C=C1)CNC(=O)C(C2=CC=C(C=C2)O)N(CC3=CC=CO3)C(=O)C4=C(C(=NS4)C(=O)N)N
PubChem CID
3188786
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
535.600 g/mol
XLogP3
2.600
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
9
Rotatable Bond Count
10
Exact Mass
535.153 Da
Monoisotopic Mass
535.153 Da
Topological Polar Surface Area
202.000 Ų
Heavy Atom Count
38
Formal Charge
0
Complexity
820.000
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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