Details of the Drug

General Information of Drug (ID: DM4IXJA)

Drug Name
[4Aph(CO-NH-(C2H4O)2-C2H5)5]degarelix
Synonyms CHEMBL219532; [4Aph(CO-NH-(C2H4O)2-C2H5)5]degarelix
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 1651.3
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 47
Hydrogen Bond Donor Count (hbonddonor) 16
Hydrogen Bond Acceptor Count (hbondacc) 18
Chemical Identifiers
Formula
C84H112ClN17O16
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-[2-(2-ethoxyethoxy)ethylcarbamoylamino]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
CCOCCOCCNC(=O)NC1=CC=C(C=C1)C[C@@H](C(=O)N[C@H](CC2=CC=C(C=C2)NC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@H](C)C(=O)N)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/C84H112ClN17O16/c1-8-117-39-40-118-38-36-90-84(116)94-63-32-25-56(26-33-63)45-69(78(110)98-68(44-55-23-30-62(31-24-55)93-83(87)115)76(108)96-65(41-50(2)3)74(106)95-64(18-11-12-35-89-51(4)5)82(114)102-37-14-19-72(102)81(113)91-52(6)73(86)105)100-80(112)71(49-103)101-79(111)70(47-58-15-13-34-88-48-58)99-77(109)67(43-54-21-28-61(85)29-22-54)97-75(107)66(92-53(7)104)46-57-20-27-59-16-9-10-17-60(59)42-57/h9-10,13,15-17,20-34,42,48,50-52,64-72,89,103H,8,11-12,14,18-19,35-41,43-47,49H2,1-7H3,(H2,86,105)(H,91,113)(H,92,104)(H,95,106)(H,96,108)(H,97,107)(H,98,110)(H,99,109)(H,100,112)(H,101,111)(H3,87,93,115)(H2,90,94,116)/t52-,64+,65+,66-,67-,68-,69+,70-,71+,72+/m1/s1
InChIKey
RTPDWFYCUSPDLA-CEUPRWEVSA-N
Cross-matching ID
PubChem CID
16202050
ChEBI ID
CHEMBL219532
TTD ID
D0K8AP
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.