Drug Information
| Drug General Information | Top | |||
|---|---|---|---|---|
| Drug ID |
D05UTO
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| Former ID |
DNC006656
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| Drug Name |
[D-Dap(CO-NH-OH)3]degarelix
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| Synonyms |
CHEMBL428484; [D-Dap(CO-NH-OH)3]degarelix
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| Indication | Discovery agent [ICD-11: N.A.] | Investigative | [1] | |
| Structure |
 |
Download2D MOL |
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| Formula |
C78H102ClN19O18
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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(CNC(=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/C78H102ClN19O18/c1-41(2)32-55(67(104)88-54(14-9-10-30-82-42(3)4)75(112)98-31-11-15-63(98)74(111)84-43(5)65(80)102)89-69(106)57(35-47-21-28-53(29-22-47)87-76(81)113)91-70(107)58(36-46-19-26-52(27-20-46)86-66(103)60-38-64(101)96-78(115)95-60)92-73(110)62(40-99)94-72(109)61(39-83-77(114)97-116)93-71(108)59(34-45-17-24-51(79)25-18-45)90-68(105)56(85-44(6)100)37-48-16-23-49-12-7-8-13-50(49)33-48/h7-8,12-13,16-29,33,41-43,54-63,82,99,116H,9-11,14-15,30-32,34-40H2,1-6H3,(H2,80,102)(H,84,111)(H,85,100)(H,86,103)(H,88,104)(H,89,106)(H,90,105)(H,91,107)(H,92,110)(H,93,108)(H,94,109)(H3,81,87,113)(H2,83,97,114)(H2,95,96,101,115)/t43-,54+,55+,56-,57-,58+,59-,60+,61-,62+,63+/m1/s1
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| InChIKey |
QJTXGVWJYSNZTE-PTPJWVMESA-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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