Details of the Drug

General Information of Drug (ID: DMRVPN1)

• Drug Name: [D-Dab(CO-NH-OH)3]degarelix
• Synonyms: CHEMBL425813; [D-Dab(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); 1643.2
  Logarithm of the Partition Coefficient (xlogp); 1.6
  Rotatable Bond Count (rotbonds); 42
  Hydrogen Bond Donor Count (hbonddonor); 20
  Hydrogen Bond Acceptor Count (hbondacc); 19
• Chemical Identifiers:
  Formula: C79H104ClN19O18
  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]-4-(hydroxycarbamoylamino)butanoyl]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](CCNC(=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/C79H104ClN19O18/c1-42(2)34-57(69(106)90-56(14-9-10-31-83-43(3)4)76(113)99-33-11-15-64(99)75(112)85-44(5)66(81)103)91-72(109)60(37-48-21-28-54(29-22-48)88-77(82)114)93-73(110)61(38-47-19-26-53(27-20-47)87-68(105)62-40-65(102)97-79(116)96-62)94-74(111)63(41-100)95-67(104)55(30-32-84-78(115)98-117)89-71(108)59(36-46-17-24-52(80)25-18-46)92-70(107)58(86-45(6)101)39-49-16-23-50-12-7-8-13-51(50)35-49/h7-8,12-13,16-29,35,42-44,55-64,83,100,117H,9-11,14-15,30-34,36-41H2,1-6H3,(H2,81,103)(H,85,112)(H,86,101)(H,87,105)(H,89,108)(H,90,106)(H,91,109)(H,92,107)(H,93,110)(H,94,111)(H,95,104)(H3,82,88,114)(H2,84,98,115)(H2,96,97,102,116)/t44-,55-,56+,57+,58-,59-,60-,61+,62+,63+,64+/m1/s1
  InChIKey: GJGANCMMPWJOQC-UFLOVSMNSA-N
• Cross-matching ID:
  PubChem CID: 16155654
  TTD ID: D0R9JG

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.