Drug Information
| Drug General Information | Top | |||
|---|---|---|---|---|
| Drug ID |
D04TDF
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| Former ID |
DNC006646
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| Drug Name |
[4Aph(CO-NH-OCH3)5,D-4Aph(CO-NH-OCH3)6]degarelix
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| Synonyms |
CHEMBL219061; [4Aph(CO-NH-OCH3)5,D-4Aph(CO-NH-OCH3)6]degarelix
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| Indication | Discovery agent [ICD-11: N.A.] | Investigative | [1] | |
| Structure |
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Download2D MOL |
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| Formula |
C80H104ClN17O16
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| Canonical SMILES |
CC(C)CC(C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)NC(=O)NOC)NC(=O)C(CC3=CC=C(C=C3)NC(=O)NOC)NC(=O)C(CO)NC(=O)C(CC4=CN=CC=C4)NC(=O)C(CC5=CC=C(C=C5)Cl)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)NC(=O)C
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| InChI |
1S/C80H104ClN17O16/c1-46(2)37-61(70(102)89-60(18-11-12-35-84-47(3)4)78(110)98-36-14-19-68(98)77(109)85-48(5)69(82)101)90-72(104)64(40-51-23-30-58(31-24-51)87-79(111)96-113-7)92-74(106)65(41-52-25-32-59(33-26-52)88-80(112)97-114-8)94-76(108)67(45-99)95-75(107)66(43-54-15-13-34-83-44-54)93-73(105)63(39-50-21-28-57(81)29-22-50)91-71(103)62(86-49(6)100)42-53-20-27-55-16-9-10-17-56(55)38-53/h9-10,13,15-17,20-34,38,44,46-48,60-68,84,99H,11-12,14,18-19,35-37,39-43,45H2,1-8H3,(H2,82,101)(H,85,109)(H,86,100)(H,89,102)(H,90,104)(H,91,103)(H,92,106)(H,93,105)(H,94,108)(H,95,107)(H2,87,96,111)(H2,88,97,112)/t48-,60+,61+,62-,63-,64-,65+,66-,67+,68+/m1/s1
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| InChIKey |
MBXSPUXZEDANHS-KHEFCMSFSA-N
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| PubChem Compound ID | ||||
| Target and Pathway | Top | |||
|---|---|---|---|---|
| Target(s) | Gonadotropin-releasing hormone receptor (GNRHR) | Target Info | Inhibitor | [1] |
| KEGG Pathway | Neuroactive ligand-receptor interaction | |||
| GnRH signaling pathway | ||||
| NetPath Pathway | IL1 Signaling Pathway | |||
| IL2 Signaling Pathway | ||||
| Panther Pathway | Heterotrimeric G-protein signaling pathway-Gq alpha and Go alpha mediated pathway | |||
| Reactome | Hormone ligand-binding receptors | |||
| G alpha (q) signalling events | ||||
| WikiPathways | Gastrin-CREB signalling pathway via PKC and MAPK | |||
| Peptide GPCRs | ||||
| GPCR ligand binding | ||||
| GPCR downstream signaling | ||||
| GPCRs, Other | ||||
| References | Top | |||
|---|---|---|---|---|
| REF 1 | Novel analogues of degarelix incorporating hydroxy-, methoxy-, and pegylated-urea moieties at positions 3, 5, 6 and the N-terminus. Part III. J Med Chem. 2006 Jun 15;49(12):3536-43. | |||
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