ABARELIX

Search structure
Trade Names:
Synonyms:
Status: Approved (2003)
Entry Type: Protein
Molecule Category: UNKNOWN
ATC: L02BX01
UNII: W486SJ5824

Structure
InChI Key AIWRTTMUVOZGPW-HSPKUQOVSA-N
Smile CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C72H95ClN14O14
Molecular Weight 1416.09
AlogP None
Hydrogen Bond Acceptor None
Hydrogen Bond Donor None
Number of Rotational Bond None
Polar Surface Area None
Molecular species None
Aromatic Rings None
Heavy Atoms None

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST Gonadotropin-releasing hormone receptor antagonist FDA
Primary Target
GnRH1 receptor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) GnRH receptor
- 4 1 - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Prostatic Neoplasms, Castration-Resistant 3 D064129 ClinicalTrials

Related Entries

Scaffolds

Side Effects from Label

Cross References

Resources Reference
CAS NUMBER 183552-38-7
ChEBI 337298
ChEMBL CHEMBL1252
DrugBank DB00106
DrugCentral 35
EPA CompTox DTXSID20171443
FDA SRS W486SJ5824
Guide to Pharmacology 1188
KEGG D02738
PharmGKB PA164754915
PubChem 16131215
SureChEMBL SCHEMBL19712245
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