Details of the Drug

General Information of Drug (ID: DMD6ZWV)

• Drug Name: PYY(25-36)

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1617.9
  Logarithm of the Partition Coefficient (xlogp); -5.2
  Rotatable Bond Count (rotbonds); 52
  Hydrogen Bond Donor Count (hbonddonor); 25
  Hydrogen Bond Acceptor Count (hbondacc); 22
• Chemical Identifiers:
  Formula: C72H116N26O17
  IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]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: C[C@H]([C@@H](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](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)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)N)O
  InChI: InChI=1S/C72H116N26O17/c1-35(2)27-49(93-64(110)51(30-40-16-20-43(101)21-17-40)95-65(111)52(31-41-33-83-34-87-41)92-59(105)44(73)11-8-24-84-70(77)78)63(109)96-53(32-55(75)103)66(112)94-50(28-36(3)4)67(113)97-56(37(5)6)68(114)98-57(38(7)99)69(115)90-46(13-10-26-86-72(81)82)60(106)89-47(22-23-54(74)102)62(108)88-45(12-9-25-85-71(79)80)61(107)91-48(58(76)104)29-39-14-18-42(100)19-15-39/h14-21,33-38,44-53,56-57,99-101H,8-13,22-32,73H2,1-7H3,(H2,74,102)(H2,75,103)(H2,76,104)(H,83,87)(H,88,108)(H,89,106)(H,90,115)(H,91,107)(H,92,105)(H,93,110)(H,94,112)(H,95,111)(H,96,109)(H,97,113)(H,98,114)(H4,77,78,84)(H4,79,80,85)(H4,81,82,86)/t38-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,56+,57+/m1/s1
  InChIKey: DSTSETSWKNIEJI-UAEPIRMISA-N
• Cross-matching ID:
  PubChem CID: 91936056
  TTD ID: D0RF9B

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.