Details of the Drug

General Information of Drug (ID: DMLMTIY)

Drug Name
PGlu-His-Trp-Ser-His-D-Tyr-Leu-Arg-Pro-Gly-NH2
Synonyms CHEMBL436874; pGlu-His-Trp-Ser-His-D-Tyr-Leu-Arg-Pro-Gly-NH2; BDBM50180786
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 1201.3
Logarithm of the Partition Coefficient (xlogp) -4.8
Rotatable Bond Count (rotbonds) 34
Hydrogen Bond Donor Count (hbonddonor) 17
Hydrogen Bond Acceptor Count (hbondacc) 18
Chemical Identifiers
Formula
C55H76N16O15
IUPAC Name
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)NC(=O)CNC(=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=CN=CN5)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C55H76N16O15/c1-29(2)19-38(49(81)66-37(9-5-17-60-55(57)58)54(86)71-18-6-10-43(71)53(85)63-26-46(77)78)65-44(74)25-62-48(80)39(20-30-11-13-33(73)14-12-30)68-52(84)42(27-72)70-50(82)40(21-31-23-61-36-8-4-3-7-34(31)36)69-51(83)41(22-32-24-59-28-64-32)67-47(79)35(56)15-16-45(75)76/h3-4,7-8,11-14,23-24,28-29,35,37-43,61,72-73H,5-6,9-10,15-22,25-27,56H2,1-2H3,(H,59,64)(H,62,80)(H,63,85)(H,65,74)(H,66,81)(H,67,79)(H,68,84)(H,69,83)(H,70,82)(H,75,76)(H,77,78)(H4,57,58,60)/t35-,37-,38-,39-,40-,41-,42-,43-/m0/s1
InChIKey
HLUQDWRHBPWVNT-LVHVEONVSA-N
Cross-matching ID
PubChem CID
9833530
ChEBI ID
CHEMBL436874
TTD ID
D0O5VA
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 Overlapping, nonidentical binding sites of different classes of nonpeptide antagonists for the human gonadotropin-releasing hormone receptor. J Med Chem. 2006 Jan 26;49(2):637-47.