Details of the Drug

General Information of Drug (ID: DMEZKX0)

• Drug Name: [D-Dab(CO-NH-OCH3)3]degarelix
• Synonyms: CHEMBL411337; [D-Dab(CO-NH-OCH3)3]degarelix

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1657.3
  Logarithm of the Partition Coefficient (xlogp); 2.2
  Rotatable Bond Count (rotbonds); 43
  Hydrogen Bond Donor Count (hbonddonor); 19
  Hydrogen Bond Acceptor Count (hbondacc); 19
• Chemical Identifiers:
  Formula: C80H106ClN19O18
  IUPAC Name: (4S)-N-[4-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-(methoxycarbamoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide
  Canonical 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)N)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](CCNC(=O)NOC)NC(=O)[C@@H](CC5=CC=C(C=C5)Cl)NC(=O)[C@@H](CC6=CC7=CC=CC=C7C=C6)NC(=O)C
  InChI: InChI=1S/C80H106ClN19O18/c1-43(2)35-58(70(107)91-57(15-10-11-32-84-44(3)4)77(114)100-34-12-16-65(100)76(113)86-45(5)67(82)104)92-73(110)61(38-49-22-29-55(30-23-49)89-78(83)115)94-74(111)62(39-48-20-27-54(28-21-48)88-69(106)63-41-66(103)98-80(117)97-63)95-75(112)64(42-101)96-68(105)56(31-33-85-79(116)99-118-7)90-72(109)60(37-47-18-25-53(81)26-19-47)93-71(108)59(87-46(6)102)40-50-17-24-51-13-8-9-14-52(51)36-50/h8-9,13-14,17-30,36,43-45,56-65,84,101H,10-12,15-16,31-35,37-42H2,1-7H3,(H2,82,104)(H,86,113)(H,87,102)(H,88,106)(H,90,109)(H,91,107)(H,92,110)(H,93,108)(H,94,111)(H,95,112)(H,96,105)(H3,83,89,115)(H2,85,99,116)(H2,97,98,103,117)/t45-,56-,57+,58+,59-,60-,61-,62+,63+,64+,65+/m1/s1
  InChIKey: DBLYRXMPBSXJDM-GOZSSGHVSA-N
• Cross-matching ID:
  PubChem CID: 16155098
  TTD ID: D09UXO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gonadotropin-releasing hormone receptor (GNRHR)	TT8R70G	GNRHR_HUMAN	Inhibitor	[1]

References

• [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.