Details of the Drug

General Information of Drug (ID: DMS0LFT)

• Drug Name: [D-Dap(CO-NH-OH)3]degarelix
• Synonyms: CHEMBL428484; [D-Dap(CO-NH-OH)3]degarelix

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1629.2
  Logarithm of the Partition Coefficient (xlogp); 1.3
  Rotatable Bond Count (rotbonds); 41
  Hydrogen Bond Donor Count (hbonddonor); 20
  Hydrogen Bond Acceptor Count (hbondacc); 19
• Chemical Identifiers:
  Formula: C78H102ClN19O18
  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-(hydroxycarbamoylamino)propanoyl]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](CNC(=O)NO)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/C78H102ClN19O18/c1-41(2)32-55(67(104)88-54(14-9-10-30-82-42(3)4)75(112)98-31-11-15-63(98)74(111)84-43(5)65(80)102)89-69(106)57(35-47-21-28-53(29-22-47)87-76(81)113)91-70(107)58(36-46-19-26-52(27-20-46)86-66(103)60-38-64(101)96-78(115)95-60)92-73(110)62(40-99)94-72(109)61(39-83-77(114)97-116)93-71(108)59(34-45-17-24-51(79)25-18-45)90-68(105)56(85-44(6)100)37-48-16-23-49-12-7-8-13-50(49)33-48/h7-8,12-13,16-29,33,41-43,54-63,82,99,116H,9-11,14-15,30-32,34-40H2,1-6H3,(H2,80,102)(H,84,111)(H,85,100)(H,86,103)(H,88,104)(H,89,106)(H,90,105)(H,91,107)(H,92,110)(H,93,108)(H,94,109)(H3,81,87,113)(H2,83,97,114)(H2,95,96,101,115)/t43-,54+,55+,56-,57-,58+,59-,60+,61-,62+,63+/m1/s1
  InChIKey: QJTXGVWJYSNZTE-PTPJWVMESA-N
• Cross-matching ID:
  PubChem CID: 16155218
  TTD ID: D05UTO

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.