Details of the Drug

General Information of Drug (ID: DMFKTJ8)

• Drug Name: [D-4Aph(CO-NH-(C2H4O)2-C2H5)6]degarelix
• Synonyms: CHEMBL438239; [D-4Aph(CO-NH-(C2H4O)2-C2H5)6]degarelix

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1748.4
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 48
  Hydrogen Bond Donor Count (hbonddonor); 17
  Hydrogen Bond Acceptor Count (hbondacc); 20
• Chemical Identifiers:
  Formula: C88H115ClN18O18
  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]-3-pyridin-3-ylpropanoyl]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-[2-(2-ethoxyethoxy)ethylcarbamoylamino]phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide
  Canonical SMILES: CCOCCOCCNC(=O)NC1=CC=C(C=C1)C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(=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](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
  InChI: InChI=1S/C88H115ClN18O18/c1-8-124-39-40-125-38-36-93-87(122)97-64-32-25-57(26-33-64)44-69(80(115)99-66(41-51(2)3)78(113)98-65(18-11-12-35-92-52(4)5)86(121)107-37-14-19-74(107)85(120)94-53(6)76(90)111)101-82(117)70(45-56-23-30-63(31-24-56)96-77(112)72-48-75(110)106-88(123)105-72)103-84(119)73(50-108)104-83(118)71(47-59-15-13-34-91-49-59)102-81(116)68(43-55-21-28-62(89)29-22-55)100-79(114)67(95-54(7)109)46-58-20-27-60-16-9-10-17-61(60)42-58/h9-10,13,15-17,20-34,42,49,51-53,65-74,92,108H,8,11-12,14,18-19,35-41,43-48,50H2,1-7H3,(H2,90,111)(H,94,120)(H,95,109)(H,96,112)(H,98,113)(H,99,115)(H,100,114)(H,101,117)(H,102,116)(H,103,119)(H,104,118)(H2,93,97,122)(H2,105,106,110,123)/t53-,65+,66+,67-,68-,69-,70+,71-,72+,73+,74+/m1/s1
  InChIKey: LXDBVFUKTKJYLL-UODKESISSA-N
• Cross-matching ID:
  PubChem CID: 16156573
  TTD ID: D0X1RZ

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.