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

Identification
NamePrednimustine
Accession NumberDB12832
TypeSmall Molecule
GroupsInvestigational
Description

Prednimustine has been used in trials studying the treatment of Lymphoma.

Structure
Thumb
SynonymsNot Available
External IDs LEO-1031 / NSC-134087 / NSC-171345
Product Ingredients Not Available
ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
Categories
UNII9403SIO2S8
CAS number29069-24-7
WeightAverage: 646.65
Monoisotopic: 645.2623936
Chemical FormulaC35H45Cl2NO6
InChI KeyHFVNWDWLWUCIHC-GUPDPFMOSA-N
InChI
InChI=1S/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3/t27-,28-,29-,32+,33-,34-,35-/m0/s1
IUPAC Name
2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoate
SMILES
[H][[email protected]@]12CC[[email protected]](O)(C(=O)COC(=O)CCCC3=CC=C(C=C3)N(CCCl)CCCl)[[email protected]@]1(C)C[[email protected]]([H])(O)[[email protected]@]1([H])[[email protected]@]2([H])CCC2=CC(=O)C=C[[email protected]]12C
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions
DrugInteractionDrug group
AcetyldigitoxinAcetyldigitoxin may decrease the cardiotoxic activities of Prednimustine.Approved
BevacizumabBevacizumab may increase the cardiotoxic activities of Prednimustine.Approved, Investigational
CabazitaxelThe risk or severity of adverse effects can be increased when Cabazitaxel is combined with Prednimustine.Approved
CyclophosphamideCyclophosphamide may increase the cardiotoxic activities of Prednimustine.Approved, Investigational
DeslanosideDeslanoside may decrease the cardiotoxic activities of Prednimustine.Approved
DigitoxinDigitoxin may decrease the cardiotoxic activities of Prednimustine.Approved
DigoxinDigoxin may decrease the cardiotoxic activities of Prednimustine.Approved
DocetaxelThe risk or severity of adverse effects can be increased when Docetaxel is combined with Prednimustine.Approved, Investigational
OleandrinAnvirzel may decrease the cardiotoxic activities of Prednimustine.Experimental
OuabainOuabain may decrease the cardiotoxic activities of Prednimustine.Approved
PaclitaxelThe risk or severity of adverse effects can be increased when Paclitaxel is combined with Prednimustine.Approved, Vet Approved
TrastuzumabTrastuzumab may increase the cardiotoxic activities of Prednimustine.Approved, Investigational
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesL01AA08 — Prednimustine
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials
PhaseStatusPurposeConditionsCount
2Unknown StatusTreatmentMalignant Lymphomas1
Properties
StateNot Available
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.000642 mg/mLALOGPS
logP5.29ALOGPS
logP5.87ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)12.61ChemAxon
pKa (Strongest Basic)1.72ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area104.14 Å2ChemAxon
Rotatable Bond Count13ChemAxon
Refractivity174.68 m3·mol-1ChemAxon
Polarizability69.68 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET featuresNot Available
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassPregnane steroids
Direct ParentGluco/mineralocorticoids, progestogins and derivatives
Alternative Parents20-oxosteroids / 11-beta-hydroxysteroids / 17-hydroxysteroids / 3-oxo delta-1,4-steroids / Delta-1,4-steroids / Nitrogen mustard compounds / Dialkylarylamines / Aniline and substituted anilines / Alpha-acyloxy ketones / Tertiary alcohols
SubstituentsProgestogin-skeleton / 20-oxosteroid / 3-oxo-delta-1,4-steroid / 3-oxosteroid / Hydroxysteroid / 17-hydroxysteroid / 11-hydroxysteroid / 11-beta-hydroxysteroid / Oxosteroid / Delta-1,4-steroid
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptorscorticosteroid hormone (CHEBI:82524 )
Drug created on October 20, 2016 18:35 / Updated on September 01, 2017 12:25