Details of the Drug

General Information of Drug (ID: DMENTMP)

Drug Name
UFP-112
Synonyms [(pF)Phe4Aib7Arg14Lys15]N/OFQ-NH2; UFP112; UFP 112
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 1940.2
Logarithm of the Partition Coefficient (xlogp) -10.7
Rotatable Bond Count (rotbonds) 71
Hydrogen Bond Donor Count (hbonddonor) 34
Hydrogen Bond Acceptor Count (hbondacc) 29
Chemical Identifiers
Formula
C83H139FN32O21
IUPAC Name
(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]pentanediamide
Canonical SMILES
C[C@H]([C@@H](C(=O)NCC(=O)NC(C)(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](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)F)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O
InChI
InChI=1S/C83H139FN32O21/c1-44(67(125)107-54(22-14-34-98-80(92)93)70(128)108-51(19-8-11-31-85)69(127)111-55(23-15-35-99-81(94)95)71(129)109-52(20-9-12-32-86)72(130)112-58(39-61(90)120)75(133)106-50(66(91)124)29-30-60(89)119)104-77(135)59(43-117)113-73(131)53(21-10-13-33-87)110-74(132)56(24-16-36-100-82(96)97)114-79(137)83(3,4)116-64(123)42-103-78(136)65(45(2)118)115-76(134)57(38-47-25-27-48(84)28-26-47)105-63(122)41-101-62(121)40-102-68(126)49(88)37-46-17-6-5-7-18-46/h5-7,17-18,25-28,44-45,49-59,65,117-118H,8-16,19-24,29-43,85-88H2,1-4H3,(H2,89,119)(H2,90,120)(H2,91,124)(H,101,121)(H,102,126)(H,103,136)(H,104,135)(H,105,122)(H,106,133)(H,107,125)(H,108,128)(H,109,129)(H,110,132)(H,111,127)(H,112,130)(H,113,131)(H,114,137)(H,115,134)(H,116,123)(H4,92,93,98)(H4,94,95,99)(H4,96,97,100)/t44-,45+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,65-/m0/s1
InChIKey
GVIRJSRJRJCCJE-HCYVKCTOSA-N
Cross-matching ID
PubChem CID
44430609
TTD ID
D0HN2M

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nociceptin receptor (OPRL1) TTNT7K8 OPRX_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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: 3917).
2 Pharmacological profile of NOP receptors coupled with calcium signaling via the chimeric protein G alpha qi5. Naunyn Schmiedebergs Arch Pharmacol. 2009 Jun;379(6):599-607.