General Information of Drug (ID: DM7OIY8)

Drug Name
C[L-Tyr-D-pro-L-Phe-D-trp]
Synonyms CHEMBL506217; c[L-Tyr-D-pro-L-Phe-D-trp]
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 593.7
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C34H35N5O5
IUPAC Name
(3S,6R,9S,12R)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
Canonical SMILES
C1C[C@@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2C1)CC3=CC=C(C=C3)O)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6
InChI
InChI=1S/C34H35N5O5/c40-24-14-12-22(13-15-24)18-29-34(44)39-16-6-11-30(39)33(43)37-27(17-21-7-2-1-3-8-21)31(41)36-28(32(42)38-29)19-23-20-35-26-10-5-4-9-25(23)26/h1-5,7-10,12-15,20,27-30,35,40H,6,11,16-19H2,(H,36,41)(H,37,43)(H,38,42)/t27-,28+,29-,30+/m0/s1
InChIKey
YTXYSUHLDDXFGK-RRGQHJHPSA-N
Cross-matching ID
PubChem CID
44583374
TTD ID
D0Q6CF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Opioid receptor kappa (OPRK1) TTQW87Y OPRK_HUMAN Inhibitor [1]
Opioid receptor mu (MOP) TTKWM86 OPRM_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
Opioid receptor kappa (OPRK1) DTT OPRK1 9.17E-01 0.04 0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Nascent structure-activity relationship study of a diastereomeric series of kappa opioid receptor antagonists derived from CJ-15,208. Bioorg Med Chem Lett. 2009 Jul 1;19(13):3647-50.