Details of the Drug

General Information of Drug (ID: DMWFGBC)

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

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1760.1
  Logarithm of the Partition Coefficient (xlogp); -1.2
  Rotatable Bond Count (rotbonds); 59
  Hydrogen Bond Donor Count (hbonddonor); 30
  Hydrogen Bond Acceptor Count (hbondacc); 22
• Chemical Identifiers:
  Formula: C80H118N28O14S2
  IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-[[(2R)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]pentanoyl]amino]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-carbamimidamidopentanamide
  Canonical SMILES: CCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)N)N)N
  InChI: InChI=1S/C80H118N28O14S2/c1-3-13-55(69(115)101-59(21-11-33-95-79(89)90)73(119)105-61(65(83)111)35-43-23-27-47(109)28-24-43)99-71(117)57(19-9-31-93-77(85)86)103-75(121)63(37-45-39-97-53-17-7-5-15-49(45)53)107-67(113)51(81)41-123-124-42-52(82)68(114)108-64(38-46-40-98-54-18-8-6-16-50(46)54)76(122)104-58(20-10-32-94-78(87)88)72(118)100-56(14-4-2)70(116)102-60(22-12-34-96-80(91)92)74(120)106-62(66(84)112)36-44-25-29-48(110)30-26-44/h5-8,15-18,23-30,39-40,51-52,55-64,97-98,109-110H,3-4,9-14,19-22,31-38,41-42,81-82H2,1-2H3,(H2,83,111)(H2,84,112)(H,99,117)(H,100,118)(H,101,115)(H,102,116)(H,103,121)(H,104,122)(H,105,119)(H,106,120)(H,107,113)(H,108,114)(H4,85,86,93)(H4,87,88,94)(H4,89,90,95)(H4,91,92,96)/t51-,52-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
  InChIKey: QUIHYEFPGVPGCQ-HCHGDIHTSA-N
• Cross-matching ID:
  PubChem CID: 16201387
  TTD ID: D07BCH

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 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.