Details of the Drug

General Information of Drug (ID: DM7RELC)

• Drug Name: AcPYY(26-36)
• Synonyms: CHEMBL397527

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1503.7
  Logarithm of the Partition Coefficient (xlogp); -3.5
  Rotatable Bond Count (rotbonds); 47
  Hydrogen Bond Donor Count (hbonddonor); 22
  Hydrogen Bond Acceptor Count (hbondacc); 20
• Chemical Identifiers:
  Formula: C68H106N22O17
  IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-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)O
  InChI: InChI=1S/C68H106N22O17/c1-33(2)25-47(85-61(102)49(28-39-15-19-42(94)20-16-39)87-62(103)50(80-37(8)92)29-40-31-76-32-79-40)60(101)88-51(30-53(70)96)63(104)86-48(26-34(3)4)64(105)89-54(35(5)6)65(106)90-55(36(7)91)66(107)83-44(12-10-24-78-68(74)75)57(98)82-45(21-22-52(69)95)59(100)81-43(11-9-23-77-67(72)73)58(99)84-46(56(71)97)27-38-13-17-41(93)18-14-38/h13-20,31-36,43-51,54-55,91,93-94H,9-12,21-30H2,1-8H3,(H2,69,95)(H2,70,96)(H2,71,97)(H,76,79)(H,80,92)(H,81,100)(H,82,98)(H,83,107)(H,84,99)(H,85,102)(H,86,104)(H,87,103)(H,88,101)(H,89,105)(H,90,106)(H4,72,73,77)(H4,74,75,78)/t36-,43+,44+,45+,46+,47+,48+,49+,50+,51+,54+,55+/m1/s1
  InChIKey: JFWAFYNFTBNEPH-XATDXXKLSA-N
• Cross-matching ID:
  PubChem CID: 44439563
  TTD ID: D0Q2IU

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.