Details of the Drug

General Information of Drug (ID: DMG3HX2)

Drug Name
CV-6504
Synonyms
CV-6504; 117574-40-0; CV 6504; 2,3,5-Trimethyl-6-(3-pyridylmethyl)-1,4-benzoquinone; 2,5-Cyclohexadiene-1,4-dione,2,3,5-trimethyl-6-(3-pyridinylmethyl)-; ACMC-20mn9v; AC1L3QEW; ZINC4541; SCHEMBL2715544; CTK4B0337; DTXSID80151827; IPGAFOVEIIWXFR-UHFFFAOYSA-N; EX-A2681; 6-(3-pyridylmethyl)-2,3,5-trimethyl-1,4-benzoquinone; 2,5-Cyclohexadiene-1,4-dione, 2,3,5-trimethyl-6-(3-pyridinylmethyl)-
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 241.28
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C15H15NO2
IUPAC Name
2,3,5-trimethyl-6-(pyridin-3-ylmethyl)cyclohexa-2,5-diene-1,4-dione
Canonical SMILES
CC1=C(C(=O)C(=C(C1=O)C)CC2=CN=CC=C2)C
InChI
InChI=1S/C15H15NO2/c1-9-10(2)15(18)13(11(3)14(9)17)7-12-5-4-6-16-8-12/h4-6,8H,7H2,1-3H3
InChIKey
IPGAFOVEIIWXFR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
93543
CAS Number
117574-40-0
TTD ID
D0V3HG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Arachidonate 5-lipoxygenase (5-LOX) TT2J34L LOX5_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Arachidonate 5-lipoxygenase (5-LOX) DTT ALOX5 7.42E-01 -0.18 -0.25
Arachidonate 5-lipoxygenase (5-LOX) DTT ALOX5 1.25E-03 0.43 0.63
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 A phase II study of the 5-lipoxygenase inhibitor, CV6504, in advanced pancreatic cancer: correlation of clinical data with pharmacokinetic and pharmacodynamic endpoints. Ann Oncol. 2000 Sep;11(9):1165-70.