RETASPIMYCIN HYDROCHLORIDE

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Synonyms
Status
Molecule Category Salt-form
UNII 928Q33Q049

Structure

InChI Key OIRUWDYJGMHDHJ-AFXVCOSJSA-N
Smiles C=CCNc1c(O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)N2.Cl
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H46ClN3O8
Molecular Weight 624.18
AlogP 4.16
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 172.6
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 42.0

Pharmacology

Mechanism of Action Action Reference
Heat shock protein HSP90 inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 62 - - -
Other cytosolic protein
16-63 307 - - -
Other membrane protein
119 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
119 - - - -
Homo sapiens
16-63 62-307 - - -

Target Conservation

Protein: Heat shock protein HSP90
Description: Heat shock protein HSP 90-alpha
Organism : Homo sapiens
P07900 ENSG00000080824
Protein: Heat shock protein HSP90
Description: Heat shock protein HSP 90-beta
Organism : Homo sapiens
P08238 ENSG00000096384

Cross References

Resources Reference
CAS NUMBER 857402-63-2
ChEBI 71956
ChEMBL CHEMBL377559
FDA SRS 928Q33Q049
Guide to Pharmacology 9827
PubChem 11685945
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