Sabarubicin

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Sabarubicin
Accession Number
DB12410
Type
Small Molecule
Groups
Investigational
Description

Sabarubicin has been used in trials studying the treatment of Prostate Cancer, Testicular Germ Cell Tumor, and Unspecified Adult Solid Tumor, Protocol Specific.

Structure
Thumb
Synonyms
Not Available
External IDs
MEN-10755
Categories
UNII
XS499WOZ93
CAS number
211100-13-9
Weight
Average: 643.6351
Monoisotopic: 643.226490275
Chemical Formula
C32H37NO13
InChI Key
VQHRZZISQVWPLK-UIRGBLDSSA-N
InChI
InChI=1S/C32H37NO13/c1-12-26(37)17(33)7-21(43-12)46-31-13(2)44-22(8-18(31)35)45-19-10-32(42,20(36)11-34)9-16-23(19)30(41)25-24(29(16)40)27(38)14-5-3-4-6-15(14)28(25)39/h3-6,12-13,17-19,21-22,26,31,34-35,37,40-42H,7-11,33H2,1-2H3/t12-,13-,17-,18-,19-,21-,22-,26+,31+,32-/m0/s1
IUPAC Name
(7S,9S)-7-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
SMILES
[H][C@]1(N)C[C@]([H])(O[C@]2([H])[C@]([H])(C)O[C@]([H])(C[C@]2([H])O)O[C@@]2([H])C[C@@](O)(CC3=C(O)C4=C(C(O)=C23)C(=O)C2=CC=CC=C2C4=O)C(=O)CO)O[C@@]([H])(C)[C@@]1([H])O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
151897
PubChem Substance
347828655
ChemSpider
133880
ChEMBL
CHEMBL1230227
HET
44D
Wikipedia
Sabarubicin
PDB Entries
1nab

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentTesticular germ cell tumour / Unspecified Adult Solid Tumor, Protocol Specific1
1CompletedTreatmentUnspecified Adult Solid Tumor, Protocol Specific1
2CompletedTreatmentProstate Cancer1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.25 mg/mLALOGPS
logP1.14ALOGPS
logP1.04ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)9.1ChemAxon
pKa (Strongest Basic)11.05ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area235.53 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity157.49 m3·mol-1ChemAxon
Polarizability65.71 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Anthracyclines
Sub Class
Not Available
Direct Parent
Anthracyclines
Alternative Parents
Tetracenequinones / Aminoglycosides / Anthraquinones / O-glycosyl compounds / Disaccharides / Tetralins / Aryl ketones / Oxanes / Vinylogous acids / Tertiary alcohols
show 12 more
Substituents
Anthracycline / Anthracyclinone-skeleton / Aminoglycoside core / Tetracenequinone / 9,10-anthraquinone / 1,4-anthraquinone / Anthracene / Disaccharide / Glycosyl compound / O-glycosyl compound
show 30 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:16 / Updated on July 02, 2018 19:36