U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C86H116N16O12S4
Molecular Weight 1694.2089
Optical Activity UNSPECIFIED
Defined Stereocenters 15 / 15
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ONZIGOLIDE

SMILES

CCCN1C[C@@]([H])(C[C@]2([H])c3cccc4c3c(C[C@]21[H])c[nH]4)CSCC(=NCCCC[C@]([H])(C(=N[C@@]5([H])CSSC[C@@]([H])(C(=N[C@@]([H])([C@@]([H])(C)O)C(=N)O)O)N=C([C@]([H])(CC)N=C([C@]([H])(CCCCN)N=C([C@@]([H])(Cc6c[nH]c7ccccc67)N=C([C@]([H])(Cc8ccc(cc8)O)N=C5O)O)O)O)O)O)N=C(CSC[C@]9([H])C[C@]%10([H])c%11cccc%12c%11c(C[C@@]%10([H])N(CCC)C9)c[nH]%12)O)O

InChI

InChIKey=WLBJBODHTIKYSL-JFPOTJHNSA-N
InChI=1S/C86H116N16O12S4/c1-5-30-101-41-51(32-60-58-17-14-22-64-76(58)54(39-91-64)36-72(60)101)43-115-47-74(105)89-29-13-11-21-66(93-75(106)48-116-44-52-33-61-59-18-15-23-65-77(59)55(40-92-65)37-73(61)102(42-52)31-6-2)81(109)99-70-45-117-118-46-71(86(114)100-78(49(4)103)79(88)107)98-80(108)62(7-3)94-82(110)67(20-10-12-28-87)95-84(112)69(35-53-38-90-63-19-9-8-16-57(53)63)97-83(111)68(96-85(70)113)34-50-24-26-56(104)27-25-50/h8-9,14-19,22-27,38-40,49,51-52,60-62,66-73,78,90-92,103-104H,5-7,10-13,20-21,28-37,41-48,87H2,1-4H3,(H2,88,107)(H,89,105)(H,93,106)(H,94,110)(H,95,112)(H,96,113)(H,97,111)(H,98,108)(H,99,109)(H,100,114)/t49-,51-,52-,60-,61-,62+,66-,67+,68+,69-,70+,71+,72-,73-,78+/m1/s1

HIDE SMILES / InChI

Molecular Formula C86H116N16O12S4
Molecular Weight 1694.2089
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 15 / 15
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Jun 25 20:50:01 UTC 2021
Edited
by admin
on Fri Jun 25 20:50:01 UTC 2021
Record UNII
L32IM11DV4
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ONZIGOLIDE
INN  
Official Name English
BIM-23A760
Code English
DOPASTATIN
Common Name English
TBR-760
Code English
ONZIGOLIDE [INN]
Common Name English
L-THREONINAMIDE, N2,N6-BIS(((((8.BETA.)-6-PROPYLERGOLIN-8-YL)METHYL)THIO)ACETYL)-D-LYSYL-L-CYSTEINYL-L-TYROSYL-D-TRYPTOPHYL-L-LYSYL-(2S)-2-AMINOBUTANOYL-L-CYSTEINYL-, CYCLIC (2->7)-DISULFIDE
Systematic Name English
L-THREONINAMIDE, N2,N6-BIS(2-((((8.BETA.)-6-PROPYLERGOLIN-8-YL)METHYL)THIO)ACETYL)-D-LYSYL-L-CYSTEINYL-L-TYROSYL-D-TRYPTOPHYL-L-LYSYL-(2S)-2-AMINOBUTANOYL-L-CYSTEINYL-, CYCLIC (2->7)-DISULFIDE
Systematic Name English
Code System Code Type Description
INN
11439
Created by admin on Fri Jun 25 20:50:02 UTC 2021 , Edited by admin on Fri Jun 25 20:50:02 UTC 2021
PRIMARY INN
CAS
778630-77-6
Created by admin on Fri Jun 25 20:50:02 UTC 2021 , Edited by admin on Fri Jun 25 20:50:02 UTC 2021
PRIMARY
CAS
868562-36-1
Created by admin on Fri Jun 25 20:50:02 UTC 2021 , Edited by admin on Fri Jun 25 20:50:02 UTC 2021
PRIMARY
FDA UNII
L32IM11DV4
Created by admin on Fri Jun 25 20:50:02 UTC 2021 , Edited by admin on Fri Jun 25 20:50:02 UTC 2021
PRIMARY
PUBCHEM
154584814
Created by admin on Fri Jun 25 20:50:02 UTC 2021 , Edited by admin on Fri Jun 25 20:50:02 UTC 2021
PRIMARY
NCI_THESAURUS
C88345
Created by admin on Fri Jun 25 20:50:02 UTC 2021 , Edited by admin on Fri Jun 25 20:50:02 UTC 2021
PRIMARY
Related Record Type Details
TARGET -> AGONIST
TARGET -> AGONIST
Related Record Type Details
ACTIVE MOIETY
Class: Antineoplastic; Mechanism of Action: Dopamine receptor agonist, Somatostatin receptor agonist; Highest Development Phases: Discontinued for Acromegaly, Malignant carcinoid syndrome, Neuroendocrine tumours, Pituitary cancer; Most Recent Events: 16 Dec 2010 Discontinued - Preclinical for Pituitary cancer in France (SC), 16 Dec 2010 Discontinued - Preclinical for Neuroendocrine tumours in France (SC), 16 Dec 2010 Discontinued - Phase-II for Carcinoid syndrome in Europe (SC)