Details of the Drug

General Information of Drug (ID: DMBERSG)

• Drug Name: Pim[-Trp-Arg-Nva-Arg-Tyr-NH2]2

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1710
  Logarithm of the Partition Coefficient (xlogp); -2.3
  Rotatable Bond Count (rotbonds); 54
  Hydrogen Bond Donor Count (hbonddonor); 26
  Hydrogen Bond Acceptor Count (hbondacc); 20
• Chemical Identifiers:
  Formula: C81H120N28O14
  IUPAC Name: (2S,6S)-2,6-diamino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]heptanediamide
  Canonical SMILES: CCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCC[C@@H](C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)N)N)N
  InChI: InChI=1S/C81H120N28O14/c1-3-14-56(70(116)102-60(24-12-36-96-80(90)91)74(120)106-62(66(84)112)38-44-26-30-48(110)31-27-44)100-72(118)58(22-10-34-94-78(86)87)104-76(122)64(40-46-42-98-54-20-7-5-16-50(46)54)108-68(114)52(82)18-9-19-53(83)69(115)109-65(41-47-43-99-55-21-8-6-17-51(47)55)77(123)105-59(23-11-35-95-79(88)89)73(119)101-57(15-4-2)71(117)103-61(25-13-37-97-81(92)93)75(121)107-63(67(85)113)39-45-28-32-49(111)33-29-45/h5-8,16-17,20-21,26-33,42-43,52-53,56-65,98-99,110-111H,3-4,9-15,18-19,22-25,34-41,82-83H2,1-2H3,(H2,84,112)(H2,85,113)(H,100,118)(H,101,119)(H,102,116)(H,103,117)(H,104,122)(H,105,123)(H,106,120)(H,107,121)(H,108,114)(H,109,115)(H4,86,87,94)(H4,88,89,95)(H4,90,91,96)(H4,92,93,97)/t52-,53-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1
  InChIKey: LTYROZHCAWVGIV-IGPFWFIDSA-N
• Cross-matching ID:
  PubChem CID: 73348635
  TTD ID: D08YWE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neuropeptide Y receptor type 1 (NPY1R)	TTRK9JT	NPY1R_HUMAN	Inhibitor	[1]
Neuropeptide Y receptor type 2 (NPY2R)	TTJ6WK9	NPY2R_HUMAN	Inhibitor	[1]
Neuropeptide Y receptor type 4 (NPY4R)	TTW4N16	NPY4R_HUMAN	Inhibitor	[1]

References

• [1] Neuropeptide Y (NPY) Y4 receptor selective agonists based on NPY(32-36): development of an anorectic Y4 receptor selective agonist with picomolar a... J Med Chem. 2006 Apr 20;49(8):2661-5.