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retaspimycin hydrochloride , Heat shock protein HSP90 inhibitor, CAS No.R613160, Heat shock protein HSP90 inhibitor
Basic Description
Synonyms
Geldanamycin, 18,21-didehydro-17-demethoxy-18,21-dideoxo-18,21-dihydroxy-17-(2-propenylamino)-, monohydrochloride | IPI-504 HYDROCHLORIDE | CHEBI:71956 | IPI-504 (Retaspimycin hydrochloride) | DTXSID60970078 | HY-10210 | (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Heat shock protein HSP90 inhibitor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Macrolactams
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Macrolactams
Alternative Parents
Secondary alkylarylamines 1-hydroxy-2-unsubstituted benzenoids Carbamate esters Secondary carboxylic acid amides Secondary alcohols Organic carbonic acids and derivatives Lactams Polyols Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Macrolactam - 1-hydroxy-2-unsubstituted benzenoid - Secondary aliphatic/aromatic amine - Benzenoid - Carbamic acid ester - Amino acid or derivatives - Carboxamide group - Lactam - Carbonic acid derivative - Secondary alcohol - Secondary carboxylic acid amide - Carboxylic acid derivative - Dialkyl ether - Ether - Polyol - Azacycle - Secondary amine - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Amine - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrochloride - Organic oxygen compound - Alcohol - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.
External Descriptors
hydrochloride
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
[(3R,5S,6R,7S,8E,10S,11S,12Z,14E)-6,20,22-trihydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16-oxo-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-1(22),8,12,14,18,20-hexaen-10-yl] carbamate;hydrochloride
INCHI
InChI=1S/C31H45N3O8.ClH/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35;/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38);1H/b11-9-,18-10+,20-15+;/t17-,19+,24+,25+,27-,29+;/m1./s1
InChIKey
OIRUWDYJGMHDHJ-AFXVCOSJSA-N
Smiles
C=CCNc1c(O)cc2c(c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)/[C@@H]([C@H](/C=C\C=C(\C(=O)N2)/C)OC)OC(=O)N)O.Cl
Isomeric SMILES
C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=C(C(=C2O)C1)NCC=C)O)/C)OC)OC(=O)N)\C)C)O)OC.Cl
PubChem CID
11685945
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
624.200 g/mol
XLogP3
Hydrogen Bond Donor Count
7
Hydrogen Bond Acceptor Count
9
Rotatable Bond Count
7
Exact Mass
623.297 Da
Monoisotopic Mass
623.297 Da
Topological Polar Surface Area
173.000 Ų
Heavy Atom Count
43
Formal Charge
0
Complexity
999.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
6
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
3
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
3
Covalently-Bonded Unit Count
2
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