Details of the Drug

General Information of Drug (ID: DMR7TEQ)

• Drug Name: [D-4Aph(CO-NH-OCH3)6]degarelix
• Synonyms: CHEMBL435141; [D-4Aph(CO-NH-OCH3)6]degarelix

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1662.3
  Logarithm of the Partition Coefficient (xlogp); 3.9
  Rotatable Bond Count (rotbonds); 42
  Hydrogen Bond Donor Count (hbonddonor); 17
  Hydrogen Bond Acceptor Count (hbondacc); 19
• Chemical Identifiers:
  Formula: C83H105ClN18O17
  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-(methoxycarbamoylamino)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)NOC)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/C83H105ClN18O17/c1-46(2)36-61(73(108)92-60(17-10-11-34-87-47(3)4)81(116)102-35-13-18-69(102)80(115)88-48(5)71(85)106)93-75(110)64(39-52-24-31-59(32-25-52)91-83(118)101-119-7)95-77(112)65(40-51-22-29-58(30-23-51)90-72(107)67-43-70(105)100-82(117)99-67)97-79(114)68(45-103)98-78(113)66(42-54-14-12-33-86-44-54)96-76(111)63(38-50-20-27-57(84)28-21-50)94-74(109)62(89-49(6)104)41-53-19-26-55-15-8-9-16-56(55)37-53/h8-9,12,14-16,19-33,37,44,46-48,60-69,87,103H,10-11,13,17-18,34-36,38-43,45H2,1-7H3,(H2,85,106)(H,88,115)(H,89,104)(H,90,107)(H,92,108)(H,93,110)(H,94,109)(H,95,112)(H,96,111)(H,97,114)(H,98,113)(H2,91,101,118)(H2,99,100,105,117)/t48-,60+,61+,62-,63-,64-,65+,66-,67+,68+,69+/m1/s1
  InChIKey: GSLYUOBUEBSTPA-BWBLBVTNSA-N
• Cross-matching ID:
  PubChem CID: 16155709
  TTD ID: D0C2JJ

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.