General Information of Drug (ID: DMDEJS6)

Drug Name
FGGFTGARKSARKLVNQ
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 1837.1
Logarithm of the Partition Coefficient (xlogp) -10
Rotatable Bond Count (rotbonds) 63
Hydrogen Bond Donor Count (hbonddonor) 28
Hydrogen Bond Acceptor Count (hbondacc) 27
Chemical Identifiers
Formula
C81H133N27O22
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-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]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](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](CC(C)C)C(=O)N[C@@H](C(C)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/C81H133N27O22/c1-42(2)34-55(74(124)107-64(43(3)4)78(128)105-57(37-60(86)112)73(123)103-54(79(129)130)28-29-59(85)111)104-71(121)50(24-14-16-30-82)101-70(120)53(27-19-33-92-81(89)90)100-67(117)45(6)97-76(126)58(41-109)106-72(122)51(25-15-17-31-83)102-69(119)52(26-18-32-91-80(87)88)99-66(116)44(5)96-62(114)40-95-77(127)65(46(7)110)108-75(125)56(36-48-22-12-9-13-23-48)98-63(115)39-93-61(113)38-94-68(118)49(84)35-47-20-10-8-11-21-47/h8-13,20-23,42-46,49-58,64-65,109-110H,14-19,24-41,82-84H2,1-7H3,(H2,85,111)(H2,86,112)(H,93,113)(H,94,118)(H,95,127)(H,96,114)(H,97,126)(H,98,115)(H,99,116)(H,100,117)(H,101,120)(H,102,119)(H,103,123)(H,104,121)(H,105,128)(H,106,122)(H,107,124)(H,108,125)(H,129,130)(H4,87,88,91)(H4,89,90,92)/t44-,45-,46+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,64-,65-/m0/s1
InChIKey
ONIQWXAYTYHYLD-BEIYNOPZSA-N
Cross-matching ID
PubChem CID
91934918
TTD ID
D07HZU

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 [1]
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 Synergistic effect of basic residues at positions 14-15 of nociceptin on binding affinity and receptor activation. Bioorg Med Chem. 2008 Oct 15;16(20):9261-7.