TANESPIMYCIN

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Synonyms
Status
Molecule Category Free-form
UNII 4GY0AVT3L4
EPA CompTox DTXSID5046352

Structure

InChI Key AYUNIORJHRXIBJ-TXHRRWQRSA-N
Smiles C=CCNC1=C2C[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)NC(=CC1=O)C2=O
InChI
InChI=1S/C31H43N3O8/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/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H43N3O8
Molecular Weight 585.7
AlogP 2.54
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 166.28
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 42.0

Pharmacology

Mechanism of Action Action Reference
Heat shock protein HSP90 inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 31 - - -
Other cytosolic protein
12-120 3-850 7.3-900 4.6-530 17-107
Other membrane protein
124 31 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
124 31 - - -
Homo sapiens
12-120 0.1-850 7.3-900 29 52.9-107
Mus musculus
- 200 - - 27-80
Oryctolagus cuniculus
- - - - 17
Saccharomyces cerevisiae
- - - - 80
Sus scrofa
- - 0.087 - -

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

Related Entries

Cross References

Resources Reference
CAS NUMBER 75747-14-7
ChEBI 64153
ChEMBL CHEMBL109480
DrugBank DB05134
FDA SRS 4GY0AVT3L4
Guide to Pharmacology 7751
PubChem 6505803
SureChEMBL SCHEMBL2604976
ZINC ZINC000100014666
CONTENTS