Detirelix (CED0036531)

Record Information
Version1.0
Creation Date2026-04-06 17:12:15 UTC
Update Date2026-09-01 10:11:20 UTC
Accession NumberCHEM128146
Identification
Common NameDetirelix
ClassSmall Molecule
Description
Detirelix is a compound with the chemical formula C78H105ClN18O13. Detirelix belongs to the polypeptides, a class of organic polymers within the organic compounds. With an average molecular weight of 1,538 g/mol, Detirelix is a heavy molecule. In terms of biological activity, it acts as a modulator of the gonadotropin-releasing hormone receptor (GNRHR).
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC78H105ClN18O13
Average Molecular Mass1538.260 g/mol
Monoisotopic Mass1536.780 g/mol
CAS Registry Number89662-30-6
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCNC(NCC)=NCCCC[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(C)=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
InChI IdentifierInChI=1S/C78H105ClN18O13/c1-7-83-78(84-8-2)86-34-14-13-21-58(68(102)92-60(37-45(3)4)69(103)91-59(22-15-35-85-77(81)82)76(110)97-36-16-23-66(97)75(109)88-46(5)67(80)101)90-71(105)62(40-49-27-32-55(100)33-28-49)94-74(108)65(44-98)96-73(107)64(42-53-43-87-57-20-12-11-19-56(53)57)95-72(106)63(39-48-25-30-54(79)31-26-48)93-70(104)61(89-47(6)99)41-50-24-29-51-17-9-10-18-52(51)38-50/h9-12,17-20,24-33,38,43,45-46,58-66,87,98,100H,7-8,13-16,21-23,34-37,39-42,44H2,1-6H3,(H2,80,101)(H,88,109)(H,89,99)(H,90,105)(H,91,103)(H,92,102)(H,93,104)(H,94,108)(H,95,106)(H,96,107)(H4,81,82,85)(H2,83,84,86)/t46-,58-,59+,60+,61-,62+,63-,64-,65+,66+/m1/s1
InChI KeyOFQNFLLLCMQNEP-MIPXGPCFSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity ValuesNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureKappa-type opioid receptorP41144Cavia porcellusPredicted (SEA)29.427
Click to view 3D structureNeuromedin-U receptor 2Q8BZ39Mus musculusPredicted (SEA)4.04816
Click to view 3D structureDelta-type opioid receptorP33533Rattus norvegicusPredicted (SEA)26.0016
Click to view 3D structureMu-type opioid receptorP97266Cavia porcellusPredicted (SEA)45.2304
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)52.7039
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)53.171
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)59.399
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)68.3516
Prolactin-releasing peptide structureClick to view 3D structureProlactin-releasing peptideP81277HumansPredicted (SEA)21.4864
Mas-related G-protein coupled receptor member X2 structureClick to view 3D structureMas-related G-protein coupled receptor member X2Q96LB1HumansPredicted (SEA)9.34191
Click to view 3D structureC5a anaphylatoxin chemotactic receptor 1P30993Mus musculusPredicted (SEA)11.0546
Click to view 3D structureMelanocortin receptor 3P33033Mus musculusPredicted (SEA)14.8692
Click to view 3D structureG-protein coupled receptor MthO97148Drosophila melanogasterPredicted (SEA)26.5466
Click to view 3D structureNeuromedin-U receptor 1O55040Mus musculusPredicted (SEA)8.95266
Melanocortin receptor 4 structureClick to view 3D structureMelanocortin receptor 4P32245HumansPredicted (SEA)35.4992
Melanocyte-stimulating hormone receptor structureClick to view 3D structureMelanocyte-stimulating hormone receptorQ01726HumansPredicted (SEA)26.3909
Melanocortin receptor 3 structureClick to view 3D structureMelanocortin receptor 3P41968HumansPredicted (SEA)21.6421
Adapter molecule crk structureClick to view 3D structureAdapter molecule crkP46108HumansPredicted (SEA)20.63
Click to view 3D structureDelta-type opioid receptorP32300Mus musculusPredicted (SEA)71.0763
Click to view 3D structureNeuropeptide FF receptor 2Q9Y5X5HumansPredicted (SEA)33.0859
Click to view 3D structureNeurotensin receptor type 1O88319Mus musculusPredicted (SEA)10.3539
Click to view 3D structureAlpha-cobratoxinP01391Naja kaouthiaPredicted (SEA)25.4567
Click to view 3D structureMelanocortin receptor 4P56450Mus musculusPredicted (SEA)26.0795
Click to view 3D structureMelanocortin receptor 5P41149Mus musculusPredicted (SEA)27.4808
Click to view 3D structureMelanocyte-stimulating hormone receptorQ01727Mus musculusPredicted (SEA)28.7264
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available