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Cyclosporin A, 8-((2R)-2-((2-(dimethylamino)ethyl)thio)-N-methylglycine)-9-(4-hydroxy-N-methyl-L-leucine)- , Cyclophilin A inhibitor, CAS No.210759-10-7, Cyclophilin A inhibitor
Basic Description
Synonyms
SCY-635 | (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-(2-dimethylaminoethylsulfanyl)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methyl-hex-4-enyl]-24-(2-hydroxy-2-methyl-propyl)-6,9,18-triisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,
Action Type
INHIBITOR
Mechanism of action
Cyclophilin A inhibitor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Peptidomimetics
Subclass
Peptoid-peptide hybrids
Intermediate Tree Nodes
Not available
Direct Parent
Cyclosporins
Alternative Parents
Oligopeptides Macrolactams Alpha amino acids and derivatives Tertiary carboxylic acid amides Tertiary alcohols Trialkylamines Secondary carboxylic acid amides Secondary alcohols Lactams Thiohemiaminal derivatives Sulfenyl compounds Azacyclic compounds Dialkylthioethers Hydrocarbon derivatives Carbonyl compounds Organic oxides Organopnictogen compounds
Molecular Framework
Aliphatic heteromonocyclic compounds
Substituents
Cyclosporin-backbone - Alpha-oligopeptide - Macrolactam - Alpha-amino acid or derivatives - Tertiary alcohol - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Secondary alcohol - Tertiary aliphatic amine - Secondary carboxylic acid amide - Tertiary amine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Dialkylthioether - Sulfenyl compound - Hemithioaminal - Thioether - Organonitrogen compound - Organopnictogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Carbonyl group - Alcohol - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as cyclosporins. These are cyclic depsipeptides containing the cyclosporin backbone.
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
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-[2-(dimethylamino)ethylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,
INCHI
InChI=1S/C66H120N12O13S/c1-27-29-30-42(13)53(79)52-57(83)69-45(28-2)59(85)78(26)65(92-32-31-71(18)19)64(90)75(23)49(36-66(16,17)91)56(82)70-50(40(9)10)62(88)72(20)46(33-37(3)4)55(81)67-43(14)54(80)68-44(15)58(84)73(21)47(34-38(5)6)60(86)74(22)48(35-39(7)8
InChIKey
AQHMBDAHQGYLIU-XNFHFXFQSA-N
Smiles
CCC1C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)(C)O)C)SCCN(C)C)C
Isomeric SMILES
CC[C@H]1C(=O)N([C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)(C)O)C)SCCN(C)C)C
Molecular Weight
1321.8
Reaxy-Rn
9609974
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9609974&ln=
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