Drug Information
| General Information | ||||||
|---|---|---|---|---|---|---|
| Drug ID |
DR00522
|
|||||
| Drug Name |
Estramustine
|
|||||
| Synonyms |
(17beta)-17-hydroxyestra-1(10),2,4-trien-3-yl bis(2-chloroethyl)carbamate; 17.beta.-Estradiol 3-[bis(2-chloroethyl)carbamate]; Emcyt (TN); Estra-1,3,5(10)-triene-3,17-diol (17.beta.)-, 3-[bis(2-chloroethyl)carbamate]; Estradiol 3-[bis(2-chloroethyl)carbamate]; Estramustina; Estramustine (USAN/INN); Estramustinum; Ro-22-2296/000; [(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
|
|||||
| Drug Type |
Small molecular drug
|
|||||
| Therapeutic Class |
Anticancer Agents
|
|||||
| Structure |
|
 |
||||
| 3D MOL | 2D MOL | |||||
| Formula |
C23H31Cl2NO3
|
|||||
| Canonical SMILES |
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl
|
|||||
| InChI |
InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1
|
|||||
| InChIKey |
FRPJXPJMRWBBIH-RBRWEJTLSA-N
|
|||||
| CAS Number |
CAS 2998-57-4
|
|||||
| Pharmaceutical Properties | Molecular Weight | 440.4 | Topological Polar Surface Area | 49.8 | ||
| Heavy Atom Count | 29 | Rotatable Bond Count | 6 | |||
| Hydrogen Bond Donor Count | 1 | Hydrogen Bond Acceptor Count | 3 | |||
| XLogP |
4
|
|||||
| PubChem CID | ||||||
| PubChem SID |
103589705
,104467345
,11446334
,119525106
,125083748
,126616924
,127301152
,127301153
,127301154
,127301155
,127301156
,127301157
,127301158
,127301159
,127301160
,127301161
,127301162
,127301163
,127301164
,127301165
,127889566
,13407
,134983568
,136342495
,137129046
,140230311
,144205760
,162174802
,162221629
,163134406
,163883659
,164788803
,16850624
,170466403
,175266702
,175612197
,179150282
,184545983
,24702260
,26758003
,396503
,41280965
,46508765
,47206023
,56352913
,57400709
,76429291
,7978494
,93166640
,9402932
|
|||||
| ChEBI ID |
ChEBI:4868
|
|||||
| TTD Drug ID | ||||||
If you find any error in data or bug in web service, please kindly report it to Dr. Li and Dr. Fu.