Details of the Drug

General Information of Drug (ID: DMZBOQW)

• Drug Name: AcNPY(25-36)

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1698.9
  Logarithm of the Partition Coefficient (xlogp); -5.6
  Rotatable Bond Count (rotbonds); 43
  Hydrogen Bond Donor Count (hbonddonor); 25
  Hydrogen Bond Acceptor Count (hbondacc); 22
• Chemical Identifiers:
  Formula: C76H119N27O18
  IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,20S)-20-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-(2-amino-2-oxoethyl)-8-[(2R)-butan-2-yl]-5-(2-methylpropyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicosane-11-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
  Canonical SMILES: CC[C@@H](C)[C@H]1C(=O)N[C@@H](CCC(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N
  InChI: InChI=1S/C76H119N27O18/c1-6-40(4)61-73(121)97-52(68(116)93-49(14-10-30-89-75(82)83)64(112)96-51(24-26-58(77)107)67(115)94-50(15-11-31-90-76(84)85)65(113)98-53(62(79)110)33-42-16-20-45(105)21-17-42)25-27-60(109)87-28-8-7-12-48(66(114)102-57(36-59(78)108)71(119)99-54(32-39(2)3)72(120)103-61)95-69(117)55(34-43-18-22-46(106)23-19-43)100-70(118)56(35-44-37-86-38-91-44)101-63(111)47(92-41(5)104)13-9-29-88-74(80)81/h16-23,37-40,47-57,61,105-106H,6-15,24-36H2,1-5H3,(H2,77,107)(H2,78,108)(H2,79,110)(H,86,91)(H,87,109)(H,92,104)(H,93,116)(H,94,115)(H,95,117)(H,96,112)(H,97,121)(H,98,113)(H,99,119)(H,100,118)(H,101,111)(H,102,114)(H,103,120)(H4,80,81,88)(H4,82,83,89)(H4,84,85,90)/t40-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,61+/m1/s1
  InChIKey: RDOFKMDVEDQFIJ-WQSAXVMWSA-N
• Cross-matching ID:
  PubChem CID: 91936053
  TTD ID: D06ERA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neuropeptide Y receptor type 2 (NPY2R)	TTJ6WK9	NPY2R_HUMAN	Inhibitor	[1]

References

• [1] Identification of selective neuropeptide Y2 peptide agonists. Bioorg Med Chem Lett. 2007 Jan 15;17(2):538-41.