TTD Drug ID: DNC006648

Drug Information
Name	[D-4Aph(CO-NH-OCH3)6]degarelix
Indication	Not Available			Experimental
Structure	Click to save drug structure in 3D MOL format Click to save drug structure in 2D MOL format
InChI	1S/C83H105ClN18O17/c1-46(2)36-61(73(108)92-60(17-10-11-34-87-47(3 )4)81(116)102-35-13-18-69(102)80(115)88-48(5)71(85)106)93-75(110) 64(39-52-24-31-59(32-25-52)91-83(118)101-119-7)95-77(112)65(40-51 -22-29-58(30-23-51)90-72(107)67-43-70(105)100-82(117)99-67)97-79( 114)68(45-103)98-78(113)66(42-54-14-12-33-86-44-54)96-76(111)63(3 8-50-20-27-57(84)28-21-50)94-74(109)62(89-49(6)104)41-53-19-26-55 -15-8-9-16-56(55)37-53/h8-9,12,14-16,19-33,37,44,46-48,60-69,87,1 03H,10-11,13,17-18,34-36,38-43,45H2,1-7H3,(H2,85,106)(H,88,115)(H ,89,104)(H,90,107)(H,92,108)(H,93,110)(H,94,109)(H,95,112)(H,96,1 11)(H,97,114)(H,98,113)(H2,91,101,118)(H2,99,100,105,117)/t48-,60 +,61+,62-,63-,64-,65+,66-,67+,68+,69+/m1/s1
InChIKey	GSLYUOBUEBSTPA-BWBLBVTNSA-N
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)C4CC(=O)NC(=O)N4)NC(=O)C(CO) NC(=O)C(CC5=CN=CC=C5)NC(=O)C(CC6=CC=C(C=C6)Cl)NC(=O)C(CC7=CC8=CC=CC=C8C= C7)NC(=O)C
Isomeric SMILES	C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C) C)NC(=O)[C@@H](CC2=CC=C(C=C2)NC(=O)NOC)NC(=O)[C@H](CC3=CC=C(C=C3)NC(=O) [C@@H]4CC(=O)NC(=O)N4)NC(=O)[C@H](CO)NC(=O)[C@@H](CC5=CN=CC=C5)NC(=O)[C@ @H](CC6=CC=C(C=C6)Cl)NC(=O)[C@@H](CC7=CC8=CC=CC=C8C=C7)NC(=O)C
Target	Gonadotropin-releasing hormone receptor			Inhibitor	[1]
Ref 1	J Med Chem. 2006 Jun 15;49(12):3536-43.Novel analogues of degarelix incorporating hydroxy-, methoxy-, and pegylated-urea moieties at positions 3, 5, 6 and the N-terminus. Part III. To Reference

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