Details of the Drug

General Information of Drug (ID: DM57TIU)

• Drug Name: [4Aph(CO-NH-OCH3)5,D-4Aph(CO-NH-OCH3)6]degarelix
• Synonyms: CHEMBL219061; [4Aph(CO-NH-OCH3)5,D-4Aph(CO-NH-OCH3)6]degarelix

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1595.2
  Logarithm of the Partition Coefficient (xlogp); 5.1
  Rotatable Bond Count (rotbonds); 42
  Hydrogen Bond Donor Count (hbonddonor); 16
  Hydrogen Bond Acceptor Count (hbondacc); 18
• Chemical Identifiers:
  Formula: C80H104ClN17O16
  IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(methoxycarbamoylamino)phenyl]propanoyl]amino]-3-[4-(methoxycarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-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)NOC)NC(=O)[C@H](CC3=CC=C(C=C3)NC(=O)NOC)NC(=O)[C@H](CO)NC(=O)[C@@H](CC4=CN=CC=C4)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/C80H104ClN17O16/c1-46(2)37-61(70(102)89-60(18-11-12-35-84-47(3)4)78(110)98-36-14-19-68(98)77(109)85-48(5)69(82)101)90-72(104)64(40-51-23-30-58(31-24-51)87-79(111)96-113-7)92-74(106)65(41-52-25-32-59(33-26-52)88-80(112)97-114-8)94-76(108)67(45-99)95-75(107)66(43-54-15-13-34-83-44-54)93-73(105)63(39-50-21-28-57(81)29-22-50)91-71(103)62(86-49(6)100)42-53-20-27-55-16-9-10-17-56(55)38-53/h9-10,13,15-17,20-34,38,44,46-48,60-68,84,99H,11-12,14,18-19,35-37,39-43,45H2,1-8H3,(H2,82,101)(H,85,109)(H,86,100)(H,89,102)(H,90,104)(H,91,103)(H,92,106)(H,93,105)(H,94,108)(H,95,107)(H2,87,96,111)(H2,88,97,112)/t48-,60+,61+,62-,63-,64-,65+,66-,67+,68+/m1/s1
  InChIKey: MBXSPUXZEDANHS-KHEFCMSFSA-N
• Cross-matching ID:
  PubChem CID: 16156445
  TTD ID: D04TDF

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.