Details of the Drug

General Information of Drug (ID: DM86Z4H)

• Drug Name: [4Aph(CO-(C2H4O)3-C2H4-NH-CO-NH-OCH3)5]degarelix
• Synonyms: CHEMBL409044; [4Aph(CO-(C2H4O)3-C2H4-NH-CO-NH-OCH3)5]degarelix

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1768.4
  Logarithm of the Partition Coefficient (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 53
  Hydrogen Bond Donor Count (hbonddonor); 17
  Hydrogen Bond Acceptor Count (hbondacc); 21
• Chemical Identifiers:
  Formula: C88H119ClN18O19
  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-[3-[2-[2-[2-(methoxycarbamoylamino)ethoxy]ethoxy]ethoxy]propanoylamino]phenyl]propanoyl]amino]-3-[4-(carbamoylamino)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)N)NC(=O)[C@H](CC3=CC=C(C=C3)NC(=O)CCOCCOCCOCCNC(=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/C88H119ClN18O19/c1-53(2)44-68(78(112)99-67(17-10-11-35-93-54(3)4)86(120)107-37-13-18-75(107)85(119)95-55(5)77(90)111)100-80(114)71(47-59-24-31-66(32-25-59)98-87(91)121)102-82(116)72(48-58-22-29-65(30-23-58)97-76(110)33-38-124-40-42-126-43-41-125-39-36-94-88(122)106-123-7)104-84(118)74(52-108)105-83(117)73(50-61-14-12-34-92-51-61)103-81(115)70(46-57-20-27-64(89)28-21-57)101-79(113)69(96-56(6)109)49-60-19-26-62-15-8-9-16-63(62)45-60/h8-9,12,14-16,19-32,34,45,51,53-55,67-75,93,108H,10-11,13,17-18,33,35-44,46-50,52H2,1-7H3,(H2,90,111)(H,95,119)(H,96,109)(H,97,110)(H,99,112)(H,100,114)(H,101,113)(H,102,116)(H,103,115)(H,104,118)(H,105,117)(H3,91,98,121)(H2,94,106,122)/t55-,67+,68+,69-,70-,71-,72+,73-,74+,75+/m1/s1
  InChIKey: UZNPTQUBATXHSV-POQOSWQFSA-N
• Cross-matching ID:
  PubChem CID: 16155593
  TTD ID: D08XDH

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.