Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-20 16:17:41 UTC |
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Update Date | 2016-11-09 01:15:20 UTC |
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Accession Number | CHEM016170 |
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Identification |
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Common Name | Prednimustine |
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Class | Small Molecule |
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Description | Prednimustine has been used in trials studying the treatment of Lymphoma. |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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Stéréocyt | MeSH | Stereocyt | MeSH | Sterecyt | MeSH | Pharmacia brand OF prednimustine | MeSH | Prednimustine | MeSH |
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Chemical Formula | C35H45Cl2NO6 |
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Average Molecular Mass | 646.650 g/mol |
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Monoisotopic Mass | 645.262 g/mol |
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CAS Registry Number | 29069-24-7 |
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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 |
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Traditional Name | prednimustine |
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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 |
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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 |
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InChI Key | HFVNWDWLWUCIHC-GUPDPFMOSA-N |
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Chemical Taxonomy |
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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. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Pregnane steroids |
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Direct Parent | Gluco/mineralocorticoids, progestogins and derivatives |
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Alternative Parents | |
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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
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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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 |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | DB12832 |
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HMDB ID | Not Available |
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FooDB ID | Not Available |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Prednimustine |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 34457 |
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Kegg Compound ID | C19512 |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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