Drug Information
| Drug General Information | Top | |||
|---|---|---|---|---|
| Drug ID |
D0B6LL
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| Former ID |
DNC006652
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| Drug Name |
[4Aph(CO-NH-OCH3)5]degarelix
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| Synonyms |
CHEMBL407661; [4Aph(CO-NH-OCH3)5]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 |
C79H102ClN17O15
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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)N)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/C79H102ClN17O15/c1-45(2)36-60(69(101)89-59(17-10-11-34-84-46(3)4)77(109)97-35-13-18-67(97)76(108)85-47(5)68(81)100)90-71(103)63(39-50-22-29-57(30-23-50)87-78(82)110)92-73(105)64(40-51-24-31-58(32-25-51)88-79(111)96-112-7)94-75(107)66(44-98)95-74(106)65(42-53-14-12-33-83-43-53)93-72(104)62(38-49-20-27-56(80)28-21-49)91-70(102)61(86-48(6)99)41-52-19-26-54-15-8-9-16-55(54)37-52/h8-9,12,14-16,19-33,37,43,45-47,59-67,84,98H,10-11,13,17-18,34-36,38-42,44H2,1-7H3,(H2,81,100)(H,85,108)(H,86,99)(H,89,101)(H,90,103)(H,91,102)(H,92,105)(H,93,104)(H,94,107)(H,95,106)(H3,82,87,110)(H2,88,96,111)/t47-,59+,60+,61-,62-,63-,64+,65-,66+,67+/m1/s1
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| InChIKey |
UXIBYNMMLXYZBN-PQAUVRRKSA-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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