RETASPIMYCIN HYDROCHLORIDE

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 928Q33Q049

Structure
InChI Key OIRUWDYJGMHDHJ-AFXVCOSJSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Heat shock protein HSP90 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 - - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Gastrointestinal Stromal Tumors 3 D046152 ClinicalTrials
Liposarcoma 2 D008080 ClinicalTrials
Prostatic Neoplasms 2 D011471 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Melanoma 2 D008545 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Lung Neoplasms 2 D008175 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 2 D002289 ClinicalTrials
Multiple Myeloma 1 D009101 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials

Cross References

Resources Reference
ChEBI 71956
ChEMBL CHEMBL377559
FDA SRS 928Q33Q049
Guide to Pharmacology 9827
PubChem 11685945
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