Therapeutic Targets Database
BIDD Pharmainformatics Databases
 
   
   

 

TTD Drug ID: DAP000650

Drug Information
NameValrubicin
SynonymsCHEMBL20225; 136816-53-0; [2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] pentanoate; Valstar Preservative Free; N-Trifluoroacetyladriamycin 14-valerate; NSC-246131; HSDB 7288; Pentanoic acid, 2-((2S,4S)-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-((2,3,6-trideoxy-3-((trifluoroacetylamino)-, alpha-L-lysohexopyranoxyl)oxy)-2-naphthacenyl)-2-oxoethyl ester; I06-1096; Valrubicin (USP/INN); NSC246131; Pentanoic acid, 2-[1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-[[2,3,6-trideoxy-3-[(trifluoroacetyl)amino]-.alpha.-L-lyxo-hexopyranosyl]oxy]-2-naphthacenyl]-2-oxoethyl ester, (2S-cis)-; 56124-62-0; Valstar (TN); UNII-2C6NUM6878; AC1L26EA; C34H36F3NO13; LS-15286; Valrubicin [USAN]; Trifluoroacetyladriamycin-14-valerate; CID41744; (2S-cis)-Pentanoic acid, 2-(1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-((2,3,6-trideoxy-3-((trifluoroacetyl)amino)-alpha-L-lyxo-hexopyranosyl)oxy)-2-naphth acenyl)-2-oxoethyl ester; (2S-cis)-2-(1,2,3,4,6,11-Hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-((2,3,6-trideoxy-3-((trifluoroacetyl)amino)-alpha-L-lyxo-hexopyranosyl)oxy)-2-naphthacenyl)-2-oxoethyl pentanoate; AD 32; (8S,10S)-8-Glycoloyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-10-((2,3,6-trideoxy-3-(2,2,2-trifluoroacetamido)-alpha-L-lyxo-hexopyranosyl)oxy)-5,12-naphthacenedione 8(sup 2)-valerate; NCI60_001970; Antibiotic AD 32; Valstar; N-Trifluoroacetyladriamycin-14-valerate; Valrubicin; Adriamycin, trifluoroacetyl-, 14-valerate; N-Trifluoroacetyldoxorubicin 14-valerate; DB00385; D02697; NSC 246131
Trade NameValstar
IndicationBladder cancer
[ICD9: 188   ICD10: C67]
Approved    [1]
Structure

Click to save drug structure in 3D MOL format

Click to save drug structure in 2D MOL format
InChI1S/C34H36F3NO13/c1-4-5-9-21(40)49-13-20(39)33(47)11-16-24(19(12-3
3)51-22-10-17(27(41)14(2)50-22)38-32(46)34(35,36)37)31(45)26-25(2
9(16)43)28(42)15-7-6-8-18(48-3)23(15)30(26)44/h6-8,14,17,19,22,27
,41,43,45,47H,4-5,9-13H2,1-3H3,(H,38,46)/t14?,17?,19-,22?,27?,33-
/m0/s1
InChIKeyZOCKGBMQLCSHFP-ZQUOIQDWSA-N
Canonical SMILESCCCCC(=O)OCC(=O)C1(CC(C2=C(C3=C(C(=C2C1)O)C(=O)C4=C(C3=O)C(=CC=C4)OC)O)
OC5CC(C(C(O5)C)O)NC(=O)C(F)(F)F)O    
Isomeric SMILESCCCCC(=O)OCC(=O)[C@]1(C[C@@H](C2=C(C3=C(C(=C2C1)O)C(=O)C4=C(C3=O)C(=CC=
C4)OC)O)OC5CC(C(C(O5)C)O)NC(=O)C(F)(F)F)O
Therapeutic ClassAntineoplastic Agents
CAS NumberCAS 56124-62-0
FormulaC34H36F3NO13
PubChem Compound IDCID 41744.
PubChem Substance IDSID 136463.
SuperDrug ATC IDL01DB09
SuperDrug CAS ID056124620;
TargetDNA topoisomerase IIInhibitor[2]
Ref 1Natural products as sources of new drugs over the last 25 years. J Nat Prod. 2007 Mar;70(3):461-77. Epub 2007 Feb 20. To Reference
Ref 2Metabolic activation of N-acylanthracyclines precedes their interaction with DNA topoisomerase II. NCI Monogr. 1987;(4):111-5. To Reference



 

Welcome to sign our Guestbook.

If you find any error in data or bug in web service, please kindly report it to Dr. Zhu.


Dr. Chen Yuzong
Deputy Director of Center for Computational Science and Engineering
Professor in Department of Pharmacy
National University of Singapore, Singapore


All rights reserved.

   
 
 
Computer-aided Drug Design
about BIDD |  databases |  software |  teaching |  research |  links

 

Department of Computational Science | National University of Singapore | Blk S17, 3 Science Drive 2, Singapore 117543