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cyclo[Ala-Cys(1)-Ser-Ala-D-Pro-Dab-Arg-Tyr-Cys(1)-Tyr-Gln-Lys-D-Pro-Pro-Tyr-His] , C-X-C chemokine receptor type 4 antagonist, CAS No.162677492, C-X-C chemokine receptor type 4 antagonist

COA

Molecular Weight: 1864.1
PubChem CID: 162677492

In stock

Item Number

C671374

Grouped product items
SKU	Size	Availability	Price	Qty
C671374-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90

Basic Description

Synonyms	CHEMBL4802129
Action Type	ANTAGONIST
Mechanism of action	C-X-C chemokine receptor type 4 antagonist

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Peptidomimetics
    - Subclass Hybrid peptides

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Peptidomimetics
Subclass	Hybrid peptides
Intermediate Tree Nodes	Not available
Direct Parent	Hybrid peptides
Alternative Parents	Arginine and derivatives Glutamine and derivatives N-acyl-alpha amino acids and derivatives Serine and derivatives Cysteine and derivatives Alpha amino acid amides Alanine and derivatives Pyrrolidinecarboxamides N-acylpyrrolidines 1-hydroxy-2-unsubstituted benzenoids N-acyl amines Benzene and substituted derivatives Tertiary carboxylic acid amides Imidazoles Heteroaromatic compounds Lactams Guanidines Dialkyldisulfides Sulfenyl compounds Carboximidamides Azacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Imines Hydrocarbon derivatives Alcohols and polyols
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Hybrid peptide - Arginine or derivatives - Glutamine or derivatives - N-acyl-alpha amino acid or derivatives - Serine or derivatives - Cysteine or derivatives - Alpha-amino acid amide - Alanine or derivatives - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Pyrrolidine-2-carboxamide - Pyrrolidine carboxylic acid or derivatives - N-acylpyrrolidine - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fatty acyl - Benzenoid - N-acyl-amine - Fatty amide - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrolidine - Imidazole - Azole - Dialkyldisulfide - Organic disulfide - Lactam - Guanidine - Carboxamide group - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Carboximidamide - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Imine - Alcohol - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
External Descriptors	Not available
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. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	3-[(1R,4S,7S,10S,16R,22S,25S,28S,31S,34R,37S,40S,46R,49S,52S,55S)-10-(4-aminobutyl)-49-(2-aminoethyl)-52-(3-carbamimidamidopropyl)-37-(hydroxymethyl)-4,25,55-tris[(4-hydroxyphenyl)methyl]-28-(1H-imidazol-4-ylmethyl)-31,40-dimethyl-2,5,8,11,17,23,26,29,32,
INCHI	InChI=1S/C84H118N24O21S2/c1-44-68(114)104-62-41-130-131-42-63(105-75(121)58(36-47-16-22-51(111)23-17-47)99-69(115)53(10-5-31-91-84(88)89)95-71(117)55(28-30-86)97-79(125)64-11-6-32-106(64)81(127)45(2)94-76(122)61(40-109)103-78(62)124)77(123)100-57(35-46-14
InChIKey	MKXOUIKTXREBLX-NDKBASPVSA-N
Smiles	CC1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)N1)CC5=CNC=N5)CC6=CC=C(C=C6)O)CCCCN)CCC(=O)N)CC7=CC=C(C=C7)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C8CCCN8C(=O)C(NC(=O)C(NC2=O)CO)C)CCN)CCCNC(=N)N)CC9=CC=C(C=C9)O
Isomeric SMILES	C[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@@H]3C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC5=CNC=N5)CC6=CC=C(C=C6)O)CCCCN)CCC(=O)N)CC7=CC=C(C=C7)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]8CCCN8C(=O)[C@@H](NC(=O)[C@@H](NC2=O)CO)C)CCN)CCCNC(=N)N)CC9=CC=C(C=C9)O
PubChem CID	162677492
Molecular Weight	1864.1

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