estramustine

Ligand id: 9076

Name: estramustine

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 49.77
Molecular weight 439.17
XLogP 6.7
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1981))
IUPAC Name
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate
International Nonproprietary Names
INN number INN
2877 estramustine
Synonyms
Emcyt® | Estracyt®
Database Links
BindingDB Ligand 50333646
ChEMBL Ligand CHEMBL1575
DrugBank Ligand DB01196
PubChem CID 259331
Search Google for chemical match using the InChIKey FRPJXPJMRWBBIH-RBRWEJTLSA-N
Search Google for chemicals with the same backbone FRPJXPJMRWBBIH
Search PubMed clinical trials estramustine
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Search UniChem for chemical match using the InChIKey FRPJXPJMRWBBIH-RBRWEJTLSA-N
Search UniChem for chemicals with the same backbone FRPJXPJMRWBBIH
Wikipedia Estramustine
Comments
Estramustine is a synthetic analogue combining estradiol and nornitrogen mustard. It is a DNA alkylating agent with antineoplastic activity.
Marketed formulations contain estramustine phosphate sodium (PubChem CID 444000).