Drug Information
| Drug General Information | Top | |||
|---|---|---|---|---|
| Drug ID |
D0R9JG
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| Former ID |
DNC006655
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| Drug Name |
[D-Dab(CO-NH-OH)3]degarelix
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| Synonyms |
CHEMBL425813; [D-Dab(CO-NH-OH)3]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 |
C79H104ClN19O18
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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)C4CC(=O)NC(=O)N4)NC(=O)C(CO)NC(=O)C(CCNC(=O)NO)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/C79H104ClN19O18/c1-42(2)34-57(69(106)90-56(14-9-10-31-83-43(3)4)76(113)99-33-11-15-64(99)75(112)85-44(5)66(81)103)91-72(109)60(37-48-21-28-54(29-22-48)88-77(82)114)93-73(110)61(38-47-19-26-53(27-20-47)87-68(105)62-40-65(102)97-79(116)96-62)94-74(111)63(41-100)95-67(104)55(30-32-84-78(115)98-117)89-71(108)59(36-46-17-24-52(80)25-18-46)92-70(107)58(86-45(6)101)39-49-16-23-50-12-7-8-13-51(50)35-49/h7-8,12-13,16-29,35,42-44,55-64,83,100,117H,9-11,14-15,30-34,36-41H2,1-6H3,(H2,81,103)(H,85,112)(H,86,101)(H,87,105)(H,89,108)(H,90,106)(H,91,109)(H,92,107)(H,93,110)(H,94,111)(H,95,104)(H3,82,88,114)(H2,84,98,115)(H2,96,97,102,116)/t44-,55-,56+,57+,58-,59-,60-,61+,62+,63+,64+/m1/s1
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| InChIKey |
GJGANCMMPWJOQC-UFLOVSMNSA-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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