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]

• #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
  TTD ID: D0O5VA

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] 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.