Details of the Drug

General Information of Drug (ID: DM4IXJA)

• Drug Name: [4Aph(CO-NH-(C2H4O)2-C2H5)5]degarelix
• Synonyms: CHEMBL219532; [4Aph(CO-NH-(C2H4O)2-C2H5)5]degarelix

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1651.3
  Logarithm of the Partition Coefficient (xlogp); 4.7
  Rotatable Bond Count (rotbonds); 47
  Hydrogen Bond Donor Count (hbonddonor); 16
  Hydrogen Bond Acceptor Count (hbondacc); 18
• Chemical Identifiers:
  Formula: C84H112ClN17O16
  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-[2-(2-ethoxyethoxy)ethylcarbamoylamino]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: CCOCCOCCNC(=O)NC1=CC=C(C=C1)C[C@@H](C(=O)N[C@H](CC2=CC=C(C=C2)NC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@H](C)C(=O)N)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/C84H112ClN17O16/c1-8-117-39-40-118-38-36-90-84(116)94-63-32-25-56(26-33-63)45-69(78(110)98-68(44-55-23-30-62(31-24-55)93-83(87)115)76(108)96-65(41-50(2)3)74(106)95-64(18-11-12-35-89-51(4)5)82(114)102-37-14-19-72(102)81(113)91-52(6)73(86)105)100-80(112)71(49-103)101-79(111)70(47-58-15-13-34-88-48-58)99-77(109)67(43-54-21-28-61(85)29-22-54)97-75(107)66(92-53(7)104)46-57-20-27-59-16-9-10-17-60(59)42-57/h9-10,13,15-17,20-34,42,48,50-52,64-72,89,103H,8,11-12,14,18-19,35-41,43-47,49H2,1-7H3,(H2,86,105)(H,91,113)(H,92,104)(H,95,106)(H,96,108)(H,97,107)(H,98,110)(H,99,109)(H,100,112)(H,101,111)(H3,87,93,115)(H2,90,94,116)/t52-,64+,65+,66-,67-,68-,69+,70-,71+,72+/m1/s1
  InChIKey: RTPDWFYCUSPDLA-CEUPRWEVSA-N
• Cross-matching ID:
  PubChem CID: 16202050
  TTD ID: D0K8AP

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.