GANIRELIX ACETATE

Search structure
Trade Names:
Synonyms:
Status: Approved (1999)
Entry Type: Protein
Molecule Category: Salt
UNII: 56U7906FQW
Parent Compound: GANIRELIX

Structure
InChI Key GJNXBNATEDXMAK-PFLSVRRQSA-N
Smile CC/N=C(\NCC)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCN/C(=N/CC)NCC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChI
InChI=1S/C80H113ClN18O13/c1-9-84-79(85-10-2)88-38-17-15-24-60(70(104)94-62(41-49(5)6)71(105)93-61(25-16-18-39-89-80(86-11-3)87-12-4)78(112)99-40-20-26-68(99)77(111)90-50(7)69(82)103)92-73(107)64(44-53-30-35-59(102)36-31-53)97-76(110)67(48-100)98-75(109)66(46-55-21-19-37-83-47-55)96-74(108)65(43-52-28-33-58(81)34-29-52)95-72(106)63(91-51(8)101)45-54-27-32-56-22-13-14-23-57(56)42-54/h13-14,19,21-23,27-37,42,47,49-50,60-68,100,102H,9-12,15-18,20,24-26,38-41,43-46,48H2,1-8H3,(H2,82,103)(H,90,111)(H,91,101)(H,92,107)(H,93,105)(H,94,104)(H,95,106)(H,96,108)(H,97,110)(H,98,109)(H2,84,85,88)(H2,86,87,89)/t50-,60-,61+,62+,63-,64+,65-,66-,67+,68+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C80H113ClN18O13
Molecular Weight 1570.35
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
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
- 3.6 0.5012 - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Orthostatic Intolerance 2 D054971 ClinicalTrials
Polycystic Ovary Syndrome 1 D011085 ClinicalTrials
Cerebral Arterial Diseases 1 D002539 ClinicalTrials

Related Entries

Scaffolds

Parent

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
General disorders and administration site conditions
14.7
Injury, poisoning and procedural complications
14.7
Reproductive system and breast disorders
9.43
Endocrine disorders
6.74
Gastrointestinal disorders
6.53
Product issues
6.43
Skin and subcutaneous tissue disorders
6.32
Cardiac disorders
6.06
Pregnancy, puerperium and perinatal conditions
5.58
Hepatobiliary disorders
3.79
Respiratory, thoracic and mediastinal disorders
3.32
Vascular disorders
3.27
Nervous system disorders
3.21
Immune system disorders
2.79
Investigations
2.11

Cross References

Resources Reference
ChEBI 135910
ChEMBL CHEMBL1251
DrugBank DB06785
DrugCentral 1279
FDA SRS 56U7906FQW
KEGG D08010
PubChem 16130957
SureChEMBL SCHEMBL19712192
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