NAV

Prednimustine

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

Identification

Generic Name
Prednimustine
DrugBank Accession Number
DB12832
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 646.65
Monoisotopic: 645.2623936
Chemical Formula
C35H45Cl2NO6
Synonyms
  • Prednimustine
External IDs
  • LEO-1031
  • NSC-134087
  • NSC-171345
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
DrugInteraction
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interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when Prednimustine is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Prednimustine is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Prednimustine is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Prednimustine is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when Prednimustine is combined with Bupivacaine.
Food Interactions
Not Available

Categories

ATC Codes
L01AA08 — Prednimustine
Drug Categories
Chemical TaxonomyProvided by Classyfire
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
11-beta-hydroxysteroid / 11-hydroxysteroid / 17-hydroxysteroid / 20-oxosteroid / 3-oxo-delta-1,4-steroid / 3-oxosteroid / Alcohol / Alkyl chloride / Alkyl halide / Alpha-acyloxy ketone
show 33 more
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
corticosteroid hormone (CHEBI:82524)
Affected organisms
Not Available

Chemical Identifiers

UNII
9403SIO2S8
CAS number
29069-24-7
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

References

General References
Not Available
KEGG Compound
C19512
PubChem Compound
34457
PubChem Substance
347828998
ChemSpider
31708
RxNav
8637
ChEBI
82524
ChEMBL
CHEMBL2103751
ZINC
ZINC000004214173
Wikipedia
Prednimustine

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2Unknown StatusTreatmentLymphoma1

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/MSsplash10-004j-0012009000-ce2cdc6b8463e8d0cd14
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9002021000-9a2f7d548dccef64e544
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-016r-0632079000-d35975c872a488e9722a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-d784aaee7ff711c44508
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9130020000-83b378ba8f156fde3ac9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0940142000-ae79e621068038b4059d
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-234.49767
predicted
DeepCCS 1.0 (2019)
[M+H]+236.8732
predicted
DeepCCS 1.0 (2019)
[M+Na]+244.1073
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:35 / Updated at February 21, 2021 18:54