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argiotoxin , CAS No.105029-41-2, Channel blocker of GluA1;Channel blocker of GluA2;Channel blocker of GluA3;Channel blocker of GluA4
Basic Description
Synonyms
ArgTX-636 | BDBM50316373 | SCHEMBL17014644 | Argiopine | GTPL4138 | Argiotoxin636 | Argiotoxin-636 | CHEBI:34541 | (2S)-N-(5-{[3-({3-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanamido]propyl}amino)propyl]amino}pentyl)-2-[2-(2,4-dihydroxyphenyl)acetami
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
CHANNEL BLOCKER
Mechanism of action
Channel blocker of GluA1;Channel blocker of GluA2;Channel blocker of GluA3;Channel blocker of GluA4
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Phenols
Subclass
Benzenediols
Intermediate Tree Nodes
Not available
Direct Parent
Resorcinols
Alternative Parents
1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Guanidines Propargyl-type 1,3-dipolar organic compounds Dialkylamines Carboximidic acids Carboximidamides Organopnictogen compounds Organooxygen compounds Monoalkylamines Imines Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Resorcinol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Guanidine - Carboximidic acid - Carboximidic acid derivative - Secondary aliphatic amine - Secondary amine - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Imine - Primary amine - Organopnictogen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as resorcinols. These are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.
External Descriptors
N-acyl-amino acid
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
(2S)-N-(5-{[3-({3-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanamido]propyl}amino)propyl]amino}pentyl)-2-[2-(2,4-dihydroxyphenyl)acetamido]butanediamide
INCHI
InChI=1S/C29H52N10O6/c30-22(7-4-15-38-29(32)33)27(44)36-16-6-13-35-12-5-11-34-10-2-1-3-14-37-28(45)23(19-25(31)42)39-26(43)17-20-8-9-21(40)18-24(20)41/h8-9,18,22-23,34-35,40-41H,1-7,10-17,19,30H2,(H2,31,42)(H,36,44)(H,37,45)(H,39,43)(H4,32,33,38)/t22-,23-/m0/s1
InChIKey
FTNICLJXPYLDAH-GOTSBHOMSA-N
Smiles
NC(=NCCC[C@@H](C(=O)NCCCNCCCNCCCCCNC(=O)[C@@H](NC(=O)Cc1ccc(cc1O)O)CC(=O)N)N)N
Isomeric SMILES
C1=CC(=C(C=C1O)O)CC(=O)N[C@@H](CC(=O)N)C(=O)NCCCCCNCCCNCCCNC(=O)[C@H](CCCN=C(N)N)N
PubChem CID
122294
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
636.800 g/mol
XLogP3
-2.800
Hydrogen Bond Donor Count
11
Hydrogen Bond Acceptor Count
10
Rotatable Bond Count
25
Exact Mass
636.407 Da
Monoisotopic Mass
636.407 Da
Topological Polar Surface Area
285.000 Ų
Heavy Atom Count
45
Formal Charge
0
Complexity
905.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
2
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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