Prednimustine

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

Identification

Name
Prednimustine
Accession Number
DB12832
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
Not Available
External IDs
LEO-1031 / NSC-134087 / NSC-171345
Categories
UNII
9403SIO2S8
CAS number
29069-24-7
Weight
Average: 646.65
Monoisotopic: 645.2623936
Chemical Formula
C35H45Cl2NO6
InChI Key
HFVNWDWLWUCIHC-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][C@@]12CC[C@](O)(C(=O)COC(=O)CCCC3=CC=C(C=C3)N(CCCl)CCCl)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

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
KEGG Compound
C19512
PubChem Compound
34457
PubChem Substance
347828998
ChemSpider
31708
ChEBI
82524
ChEMBL
CHEMBL2103751
Wikipedia
Prednimustine
ATC Codes
L01AA08 — Prednimustine

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2Unknown StatusTreatmentMalignant Lymphomas1

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 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 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 gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Sub Class
Pregnane steroids
Direct Parent
Gluco/mineralocorticoids, progestogins and derivatives
Alternative Parents
20-oxosteroids / 11-beta-hydroxysteroids / 17-hydroxysteroids / 3-oxo delta-1,4-steroids / Delta-1,4-steroids / Aniline and substituted anilines / Nitrogen mustard compounds / Dialkylarylamines / Alpha-acyloxy ketones / Alpha-hydroxy ketones
show 12 more
Substituents
Progestogin-skeleton / 20-oxosteroid / 3-oxo-delta-1,4-steroid / 3-oxosteroid / Oxosteroid / 11-beta-hydroxysteroid / 11-hydroxysteroid / 17-hydroxysteroid / Hydroxysteroid / Delta-1,4-steroid
show 33 more
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
corticosteroid hormone (CHEBI:82524)

Drug created on October 20, 2016 18:35 / Updated on November 02, 2018 07:30