Details of the Drug

General Information of Drug (ID: DMUPA7C)

• Drug Name: NOCICEPTIN
• Synonyms: Nociceptin; Orphanin FQ; Nociceptin/orphanin FQ; 170713-75-4; Orphanin FQ (rat); Orphanin FQ (swine); Orphanin FQ (human); Nociceptin (1-17); UNII-7AYI9N34FF; Orphanin FQ (pig); 7AYI9N34FF; CHEBI:80266; Human nociceptin; L-Glutamine, L-phenylalanylglycylglycyl-L-phenylalanyl-L-threonylglycyl-L-alanyl-L-arginyl-L-lysyl-L-seryl-L-alanyl-L-arginyl-L-lysyl-L-leucyl-L-alanyl-L-asparaginyl-; Nociceptin (human); Nociceptin(1-17)-OH; FGGFTGARKSARKLANQ; Orphaninfq(swine)(9ci); GTPL1681; CHEMBL396460; BDBM50004178; AKOS024458690; nociceptin/orphanin FQ

Indication

Disease Entry	ICD 11	Status	REF
Headache	8A80-8A84	Phase 1	[1]

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1809
  Logarithm of the Partition Coefficient (xlogp); -10.2
  Rotatable Bond Count (rotbonds); 64
  Hydrogen Bond Donor Count (hbonddonor); 30
  Hydrogen Bond Acceptor Count (hbondacc); 27
• Chemical Identifiers:
  Formula: C79H129N27O22
  IUPAC Name: (2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
  Canonical SMILES: C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O
  InChI: InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1
  InChIKey: PULGYDLMFSFVBL-SMFNREODSA-N
• Cross-matching ID:
  PubChem CID: 16131448
  ChEBI ID: CHEMBL396460
  CAS Number: 170713-75-4
  TTD ID: D0W4YO
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nociceptin receptor (OPRL1)	TTNT7K8	OPRX_HUMAN	Inhibitor	[2]
Opioid receptor mu (MOP)	TTKWM86	OPRM_HUMAN	Inhibitor	[3]

Molecular Expression Atlas of This Drug

• The Studied Disease: Headache
• ICD Disease Classification: 8A80-8A84

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Nociceptin receptor (OPRL1)	DTT	OPRL1	1.75E-01	0.05	0.25
Opioid receptor mu (MOP)	DTT	OPRM1	5.94E-01	-0.02	-0.17

References

• [1] ClinicalTrials.gov (NCT01404091) A Study of Nociceptin/Orphanin FQ Peptide Receptor Occupancy in Healthy Subjects. U.S. National Institutes of Health.
• [2] Binding and in vitro activities of peptides with high affinity for the nociceptin/orphanin FQ receptor, ORL1. J Pharmacol Exp Ther. 1997 Nov;283(2):735-41.
• [3] Synthesis and pharmacological evaluation of 1,2-dihydrospiro[isoquinoline-4(3H),4'-piperidin]-3-ones as nociceptin receptor agonists. J Med Chem. 2008 Feb 28;51(4):1058-62.