Details of the Drug

General Information of Drug (ID: DMFMB31)

• Drug Name: [4Aph(CO-NH-OH)5]degarelix
• Synonyms: CHEMBL429527; [4Aph(CO-NH-OH)5]degarelix

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1551.2
  Logarithm of the Partition Coefficient (xlogp); 4.1
  Rotatable Bond Count (rotbonds); 40
  Hydrogen Bond Donor Count (hbonddonor); 17
  Hydrogen Bond Acceptor Count (hbondacc); 17
• Chemical Identifiers:
  Formula: C78H100ClN17O15
  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-(hydroxycarbamoylamino)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)NO)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/C78H100ClN17O15/c1-44(2)35-59(68(100)88-58(16-9-10-33-83-45(3)4)76(108)96-34-12-17-66(96)75(107)84-46(5)67(80)99)89-70(102)62(38-49-21-28-56(29-22-49)86-77(81)109)91-72(104)63(39-50-23-30-57(31-24-50)87-78(110)95-111)93-74(106)65(43-97)94-73(105)64(41-52-13-11-32-82-42-52)92-71(103)61(37-48-19-26-55(79)27-20-48)90-69(101)60(85-47(6)98)40-51-18-25-53-14-7-8-15-54(53)36-51/h7-8,11,13-15,18-32,36,42,44-46,58-66,83,97,111H,9-10,12,16-17,33-35,37-41,43H2,1-6H3,(H2,80,99)(H,84,107)(H,85,98)(H,88,100)(H,89,102)(H,90,101)(H,91,104)(H,92,103)(H,93,106)(H,94,105)(H3,81,86,109)(H2,87,95,110)/t46-,58+,59+,60-,61-,62-,63+,64-,65+,66+/m1/s1
  InChIKey: WHBXYDIDMRDUDF-ZVSGBDDQSA-N
• Cross-matching ID:
  PubChem CID: 16156634
  TTD ID: D07XFF

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.