Details of the Drug

General Information of Drug (ID: DMLRTPH)

• Drug Name: GPYRMEHFRWGSPPKD-NH2

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1959.2
  Logarithm of the Partition Coefficient (xlogp); -9
  Rotatable Bond Count (rotbonds); 59
  Hydrogen Bond Donor Count (hbonddonor); 27
  Hydrogen Bond Acceptor Count (hbondacc); 28
• Chemical Identifiers:
  Formula: C89H127N27O22S
  IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
  Canonical SMILES: CSCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)N[C@@H](CO)C(=O)N5CCC[C@H]5C(=O)N6CCC[C@H]6C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@@H]8CCCN8C(=O)CN
  InChI: InChI=1S/C89H127N27O22S/c1-139-37-30-60(107-76(127)57(19-9-32-98-88(93)94)104-82(133)63(39-50-24-26-53(118)27-25-50)113-84(135)67-21-11-34-114(67)71(120)43-91)80(131)106-59(28-29-72(121)122)79(130)112-65(41-52-45-97-48-102-52)83(134)110-62(38-49-14-3-2-4-15-49)81(132)105-58(20-10-33-99-89(95)96)78(129)111-64(40-51-44-100-55-17-6-5-16-54(51)55)75(126)101-46-70(119)103-66(47-117)86(137)116-36-13-23-69(116)87(138)115-35-12-22-68(115)85(136)108-56(18-7-8-31-90)77(128)109-61(74(92)125)42-73(123)124/h2-6,14-17,24-27,44-45,48,56-69,100,117-118H,7-13,18-23,28-43,46-47,90-91H2,1H3,(H2,92,125)(H,97,102)(H,101,126)(H,103,119)(H,104,133)(H,105,132)(H,106,131)(H,107,127)(H,108,136)(H,109,128)(H,110,134)(H,111,129)(H,112,130)(H,113,135)(H,121,122)(H,123,124)(H4,93,94,98)(H4,95,96,99)/t56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1
  InChIKey: XQMPAWYRHAOJTE-JLQTWWGSSA-N
• Cross-matching ID:
  PubChem CID: 91936746
  TTD ID: D0ID5M

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Melanocortin receptor (MCR)	TTEOSZT	NOUNIPROTAC	Inhibitor	[1]
Melanocortin receptor 1 (MC1R)	TT0MV2T	MSHR_HUMAN	Inhibitor	[1]
Melanocortin receptor 3 (MC3R)	TTNI91K	MC3R_HUMAN	Inhibitor	[1]
Melanocortin receptor 4 (MC4R)	TTD0CIQ	MC4R_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Melanocortin receptor 4 (MC4R)	DTT	MC4R	5.64E-01	-0.04	-0.18

References

• [1] Discovery of a beta-MSH-derived MC-4R selective agonist. J Med Chem. 2005 May 5;48(9):3095-8.