Details of the Drug

General Information of Drug (ID: DMFWE4H)

• Drug Name: [125I]GR231118
• Synonyms: [125I]1229U91; [125I]GW1229

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 2352.7
  Logarithm of the Partition Coefficient (xlogp); 6.8
  Rotatable Bond Count (rotbonds); 62
  Hydrogen Bond Donor Count (hbonddonor); 38
  Hydrogen Bond Acceptor Count (hbondacc); 48
• Chemical Identifiers:
  Formula: C110H170N34O24
  IUPAC Name: (3R,9R,12S,18S,24S,27S)-3,18-bis[[(2S,3S)-2-amino-1-hydroxy-3-methylpentylidene]amino]-9-N,24-N-bis[(2S)-1-[(2S)-5-carbamimidamido-1-[(2S)-1-[(2S)-5-carbamimidamido-1-hydroxy-1-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-iminopropan-2-yl]iminopentan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-6,11,21,26-tetrahydroxy-2,17-dioxo-1,7,10,16,22,25-hexazatricyclo[25.3.0.012,16]triaconta-6,10,21,25-tetraene-9,24-dicarboximidic acid
  Canonical SMILES: CC[C@H](C)[C@@H](C(=N[C@@H]1CCC(=NC[C@@H](N=C([C@@H]2CCCN2C(=O)[C@H](CCC(=NC[C@H](N=C([C@@H]3CCCN3C1=O)O)C(=N[C@@H](CC4=CC=C(C=C4)O)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CC(C)C)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CC5=CC=C(C=C5)O)C(=N)O)O)O)O)O)O)O)N=C([C@H]([C@@H](C)CC)N)O)O)C(=N[C@@H](CC6=CC=C(C=C6)O)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CC(C)C)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CC7=CC=C(C=C7)O)C(=N)O)O)O)O)O)O)O)O)N
  InChI: InChI=1S/C110H170N34O24/c1-9-59(7)87(111)103(165)133-73-39-41-85(149)127-55-81(99(161)139-79(53-63-27-35-67(147)36-28-63)97(159)131-71(19-13-45-125-109(119)120)93(155)137-77(49-57(3)4)95(157)129-69(17-11-43-123-107(115)116)91(153)135-75(89(113)151)51-61-23-31-65(145)32-24-61)142-102(164)84-22-16-48-144(84)106(168)74(134-104(166)88(112)60(8)10-2)40-42-86(150)128-56-82(141-101(163)83-21-15-47-143(83)105(73)167)100(162)140-80(54-64-29-37-68(148)38-30-64)98(160)132-72(20-14-46-126-110(121)122)94(156)138-78(50-58(5)6)96(158)130-70(18-12-44-124-108(117)118)92(154)136-76(90(114)152)52-62-25-33-66(146)34-26-62/h23-38,57-60,69-84,87-88,145-148H,9-22,39-56,111-112H2,1-8H3,(H2,113,151)(H2,114,152)(H,127,149)(H,128,150)(H,129,157)(H,130,158)(H,131,159)(H,132,160)(H,133,165)(H,134,166)(H,135,153)(H,136,154)(H,137,155)(H,138,156)(H,139,161)(H,140,162)(H,141,163)(H,142,164)(H4,115,116,123)(H4,117,118,124)(H4,119,120,125)(H4,121,122,126)/t59-,60-,69-,70-,71-,72-,73-,74+,75-,76-,77-,78-,79-,80-,81-,82+,83-,84-,87-,88-/m0/s1
  InChIKey: RJRBRCCJETZJLT-VHUVHYDGSA-N
• Cross-matching ID:
  PubChem CID: 56947140
  TTD ID: D0H8KI

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	Antagonist	[2]
Neuropeptide Y receptor type 4 (NPY4R)	TTW4N16	NPY4R_HUMAN	Agonist	[2]

References

• [1] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1531).
• [2] [(125)I]-GR231118: a high affinity radioligand to investigate neuropeptide Y Y(1) and Y(4) receptors. Br J Pharmacol. 2000 Jan;129(1):37-46.