General Information of Drug (ID: DMI9C57)

Drug Name
Cyclo[Cys7,Cys10]N/OFQ(1-13)NH2
Synonyms CHEMBL1162359
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 1427.7
Logarithm of the Partition Coefficient (xlogp) -6.2
Rotatable Bond Count (rotbonds) 40
Hydrogen Bond Donor Count (hbonddonor) 21
Hydrogen Bond Acceptor Count (hbondacc) 21
Chemical Identifiers
Formula
C61H98N22O14S2
IUPAC Name
(4R,7S,10S,13R)-7-(4-aminobutyl)-13-[[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]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide
Canonical SMILES
C[C@H]([C@@H](C(=O)NCC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCN=C(N)N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=CC=C3)N)O
InChI
InChI=1S/C61H98N22O14S2/c1-34(51(89)79-41(21-13-25-70-60(66)67)53(91)78-39(50(65)88)19-9-11-23-62)75-57(95)45-33-99-98-32-44(58(96)81-42(22-14-26-71-61(68)69)54(92)80-40(55(93)82-45)20-10-12-24-63)77-48(87)31-74-59(97)49(35(2)84)83-56(94)43(28-37-17-7-4-8-18-37)76-47(86)30-72-46(85)29-73-52(90)38(64)27-36-15-5-3-6-16-36/h3-8,15-18,34-35,38-45,49,84H,9-14,19-33,62-64H2,1-2H3,(H2,65,88)(H,72,85)(H,73,90)(H,74,97)(H,75,95)(H,76,86)(H,77,87)(H,78,91)(H,79,89)(H,80,92)(H,81,96)(H,82,93)(H,83,94)(H4,66,67,70)(H4,68,69,71)/t34-,35+,38-,39-,40-,41-,42-,43-,44-,45-,49-/m0/s1
InChIKey
ZCRGDVZWIYXXNX-QAOCYNJESA-N
Cross-matching ID
PubChem CID
25080768
TTD ID
D08NDP

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 High affinity conformationally constrained nociceptin/orphanin FQ(1-13) amide analogues. J Med Chem. 2008 Aug 14;51(15):4385-7.