ContaminantDB: Prednimustine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-20 16:17:41 UTC

Update Date

2026-05-14 19:26:20 UTC

Accession Number

CHEM016170

Identification

Common Name

Prednimustine

Class

Small Molecule

Description

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

Contaminant Sources

IARC Carcinogens Group 3

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Stéréocyt	MeSH
Stereocyt	MeSH
Sterecyt	MeSH
Pharmacia brand OF prednimustine	MeSH
Prednimustine	MeSH

Chemical Formula

C₃₅H₄₅Cl₂NO₆

Average Molecular Mass

646.650 g/mol

Monoisotopic Mass

645.262 g/mol

CAS Registry Number

29069-24-7

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

Traditional Name

prednimustine

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

InChI Identifier

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

InChI Key

HFVNWDWLWUCIHC-GUPDPFMOSA-N

Chemical Taxonomy

Description

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

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
Aniline or substituted anilines
Tertiary aliphatic/aromatic amine
Nitrogen mustard
Dialkylarylamine
Alpha-acyloxy ketone
Monocyclic benzene moiety
Benzenoid
Alpha-hydroxy ketone
Tertiary alcohol
Cyclic alcohol
Amino acid or derivatives
Cyclic ketone
Carboxylic acid ester
Secondary alcohol
Tertiary amine
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Alkyl halide
Alkyl chloride
Alcohol
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

corticosteroid hormone (CHEBI:82524 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00064 g/L	ALOGPS
logP	5.29	ALOGPS
logP	5.87	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	12.61	ChemAxon
pKa (Strongest Basic)	1.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	104.14 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	174.68 m³·mol⁻¹	ChemAxon
Polarizability	69.68 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004j-0056009000-c98b7eba95739aa0a3ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01r6-1189013000-d1835cf9c1ec86df4f40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0491000000-db886a3c8c15b8f321bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f7o-0069006000-7320e9d51308a12ec338	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uyl-0097001000-c4cd54c32f71f1683322	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zgl-2194000000-3376d5ce87f7fc8ac410	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB12832

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Prednimustine

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

34457

Kegg Compound ID

C19512

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Prednimustine (CHEM016170)

Structure for CHEM016170: Prednimustine