Details of the Drug

General Information of Drug (ID: DMFWDNJ)

Drug Name
detirelix
Synonyms 102583-46-0; 89662-30-6; RS-68439; detirelix acetate
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 1538.2
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 44
Hydrogen Bond Donor Count (hbonddonor) 18
Hydrogen Bond Acceptor Count (hbondacc) 15
Chemical Identifiers
Formula
C78H105ClN18O13
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-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[bis(ethylamino)methylideneamino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Canonical SMILES
CCNC(=NCCCC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@@H](CC5=CC=C(C=C5)Cl)NC(=O)[C@@H](CC6=CC7=CC=CC=C7C=C6)NC(=O)C)NCC
InChI
InChI=1S/C78H105ClN18O13/c1-7-83-78(84-8-2)86-34-14-13-21-58(68(102)92-60(37-45(3)4)69(103)91-59(22-15-35-85-77(81)82)76(110)97-36-16-23-66(97)75(109)88-46(5)67(80)101)90-71(105)62(40-49-27-32-55(100)33-28-49)94-74(108)65(44-98)96-73(107)64(42-53-43-87-57-20-12-11-19-56(53)57)95-72(106)63(39-48-25-30-54(79)31-26-48)93-70(104)61(89-47(6)99)41-50-24-29-51-17-9-10-18-52(51)38-50/h9-12,17-20,24-33,38,43,45-46,58-66,87,98,100H,7-8,13-16,21-23,34-37,39-42,44H2,1-6H3,(H2,80,101)(H,88,109)(H,89,99)(H,90,105)(H,91,103)(H,92,102)(H,93,104)(H,94,108)(H,95,106)(H,96,107)(H4,81,82,85)(H2,83,84,86)/t46-,58-,59+,60+,61-,62+,63-,64-,65+,66+/m1/s1
InChIKey
OFQNFLLLCMQNEP-MIPXGPCFSA-N
Cross-matching ID
PubChem CID
16129698
CAS Number
89662-30-6
TTD ID
D05VEH

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 Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Inhibition of follicular development by a potent antagonistic analog of gonadotropin-releasing hormone (detirelix). J Clin Endocrinol Metab. 1991 Apr;72(4):927-33.