Details of the Drug

General Information of Drug (ID: DM9XK05)

• Drug Name: H-[Trp-Arg-Nva-Arg-Tyr]2-NH2
• Synonyms: CHEMBL408891; H-[Trp-Arg-Nva-Arg-Tyr]2-NH2

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1538.8
  Logarithm of the Partition Coefficient (xlogp); -1.2
  Rotatable Bond Count (rotbonds); 47
  Hydrogen Bond Donor Count (hbonddonor); 23
  Hydrogen Bond Acceptor Count (hbondacc); 17
• Chemical Identifiers:
  Formula: C74H107N25O12
  IUPAC Name: (2S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
  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[C@@H](CC2=CNC3=CC=CC=C32)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](CC4=CC=C(C=C4)O)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)N
  InChI: InChI=1S/C74H107N25O12/c1-3-13-52(92-65(106)54(19-9-31-85-71(77)78)91-62(103)49(75)37-43-39-89-50-17-7-5-15-47(43)50)64(105)95-57(22-12-34-88-74(83)84)68(109)98-59(36-42-25-29-46(101)30-26-42)69(110)99-60(38-44-40-90-51-18-8-6-16-48(44)51)70(111)96-55(20-10-32-86-72(79)80)66(107)93-53(14-4-2)63(104)94-56(21-11-33-87-73(81)82)67(108)97-58(61(76)102)35-41-23-27-45(100)28-24-41/h5-8,15-18,23-30,39-40,49,52-60,89-90,100-101H,3-4,9-14,19-22,31-38,75H2,1-2H3,(H2,76,102)(H,91,103)(H,92,106)(H,93,107)(H,94,104)(H,95,105)(H,96,111)(H,97,108)(H,98,109)(H,99,110)(H4,77,78,85)(H4,79,80,86)(H4,81,82,87)(H4,83,84,88)/t49-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
  InChIKey: QTWWWOBSQULXHE-MTVPJWGZSA-N
• Cross-matching ID:
  PubChem CID: 44409452
  TTD ID: D0J9VA

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.