CETRORELIX ACETATE

Search structure
Synonyms:
Status: Approved (2000)
Entry Type: Protein
Molecule Category: Salt
UNII: XPQ226310Q
Parent Compound: CETRORELIX

Structure
InChI Key KFEFLCOCAHJBEA-ANRVCLKPSA-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@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.CC(=O)O
InChI
InChI=1S/C70H92ClN17O14.C2H4O2/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44;1-2(3)4/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102);1H3,(H,3,4)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C72H96ClN17O16
Molecular Weight 1491.12
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 DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 1470 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Polycystic Ovary Syndrome 3 D011085 ClinicalTrials
Infertility 2 D007246 ClinicalTrials

Related Entries

Scaffolds

Parent

Cross References

Resources Reference
ChEBI 31387
ChEMBL CHEMBL2103735
FDA SRS XPQ226310Q
PubChem 87949193
SureChEMBL SCHEMBL61332
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