Details of the Drug

General Information of Drug (ID: DMKZF01)

• Drug Name: UFP-101
• Synonyms: [Nphe1,Arg14,Lys15]N/OFQ-NH2; UFP101; [Nphe1,Arg14,Lys15]nociceptin-NH2; UFP 101

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); 1665.9
  Logarithm of the Partition Coefficient (xlogp); -8.9
  Rotatable Bond Count (rotbonds); 60
  Hydrogen Bond Donor Count (hbonddonor); 27
  Hydrogen Bond Acceptor Count (hbondacc); 24
• Chemical Identifiers:
  Formula: C73H124N28O17
  IUPAC Name: (2S)-6-amino-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-[[2-(benzylamino)acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
  Canonical SMILES: C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(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](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)CNCC2=CC=CC=C2)O
  InChI: InChI=1S/C73H124N28O17/c1-42(91-57(106)40-90-70(118)59(44(3)103)101-68(116)53(35-45-19-6-4-7-20-45)93-58(107)39-89-56(105)38-88-55(104)37-84-36-46-21-8-5-9-22-46)61(109)95-50(26-16-32-85-71(78)79)65(113)98-49(25-12-15-31-76)67(115)100-54(41-102)69(117)92-43(2)62(110)96-51(27-17-33-86-72(80)81)66(114)97-48(24-11-14-30-75)64(112)99-52(28-18-34-87-73(82)83)63(111)94-47(60(77)108)23-10-13-29-74/h4-9,19-22,42-44,47-54,59,84,102-103H,10-18,23-41,74-76H2,1-3H3,(H2,77,108)(H,88,104)(H,89,105)(H,90,118)(H,91,106)(H,92,117)(H,93,107)(H,94,111)(H,95,109)(H,96,110)(H,97,114)(H,98,113)(H,99,112)(H,100,115)(H,101,116)(H4,78,79,85)(H4,80,81,86)(H4,82,83,87)/t42-,43-,44+,47-,48-,49-,50-,51-,52-,53-,54-,59-/m0/s1
  InChIKey: JEXLNFNIIVBCHM-OSMJMQRHSA-N
• Cross-matching ID:
  PubChem CID: 25081457
  TTD ID: D0R7IM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nociceptin receptor (OPRL1)	TTNT7K8	OPRX_HUMAN	Antagonist	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Nociceptin receptor (OPRL1)	DTT	OPRL1	1.75E-01	0.05	0.25

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: 1694).
• [2] Nphe1,Arg14,Lys15nociceptin-NH2, a novel potent and selective antagonist of the nociceptin/orphanin FQ receptor. Br J Pharmacol. 2002 May;136(2):303-11.