abarelix   Click here for help

GtoPdb Ligand ID: 1188

Synonyms: Plenaxis® | PPI 149 | R 3827
Approved drug
abarelix is an approved drug (FDA (2003))
Comment: Abarelix is an injectable gonadotropin-releasing hormone (GnRH) receptor antagonist.
Click here for help
2D Structure
Click here for help
Click here for structure editor
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OCC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N)C)CCCCNC(C)C)CC(C)C)CC(=O)N)Cc1ccc(cc1)O)C)NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1
Isomeric SMILES OC[C@@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)N)C)CCCCNC(C)C)CC(C)C)CC(=O)N)Cc1ccc(cc1)O)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1
InChI InChI=1S/C72H95ClN14O14/c1-41(2)32-54(64(93)80-53(17-10-11-30-77-42(3)4)72(101)87-31-13-18-60(87)69(98)78-43(5)63(75)92)81-68(97)58(38-62(74)91)84-70(99)61(37-46-22-27-52(90)28-23-46)86(7)71(100)59(40-88)85-67(96)57(36-48-14-12-29-76-39-48)83-66(95)56(34-45-20-25-51(73)26-21-45)82-65(94)55(79-44(6)89)35-47-19-24-49-15-8-9-16-50(49)33-47/h8-9,12,14-16,19-29,33,39,41-43,53-61,77,88,90H,10-11,13,17-18,30-32,34-38,40H2,1-7H3,(H2,74,91)(H2,75,92)(H,78,98)(H,79,89)(H,80,93)(H,81,97)(H,82,94)(H,83,95)(H,84,99)(H,85,96)/t43-,53+,54+,55-,56-,57-,58-,59+,60+,61+/m1/s1
InChI Key AIWRTTMUVOZGPW-HSPKUQOVSA-N
Classification Click here for help
Compound class Peptide or derivative
Approved drug? Yes (FDA (2003))
International Nonproprietary Names Click here for help
INN number INN
7689 abarelix
Synonyms Click here for help
Plenaxis® | PPI 149 | R 3827
Database Links Click here for help
BindingDB Ligand 50102442
CAS Registry No. 183552-38-7 (source: DrugBank)
ChEBI CHEBI:337298
ChEMBL Ligand CHEMBL1252
DrugBank Ligand DB00106
DrugCentral Ligand 35
GtoPdb PubChem SID 135651965
PubChem CID 16131215
Search Google for chemical match using the InChIKey AIWRTTMUVOZGPW-HSPKUQOVSA-N
Search Google for chemicals with the same backbone AIWRTTMUVOZGPW
Search PubMed clinical trials abarelix
Search PubMed titles abarelix
Search PubMed titles/abstracts abarelix
Search UniChem for chemical match using the InChIKey AIWRTTMUVOZGPW-HSPKUQOVSA-N
Search UniChem for chemicals with the same backbone AIWRTTMUVOZGPW
Wikipedia Abarelix