Details of the Drug

General Information of Drug (ID: DM3GU7K)

Drug Name
Pyridic ketone derivative 1
Synonyms PMID28594589-Compound-TABLE3c3
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 618.4
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C22H21F2IN4O5S
IUPAC Name
4-[3-(ethylsulfonylamino)-2-methylphenoxy]-5-fluoro-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide
Canonical SMILES
CCS(=O)(=O)NC1=C(C(=CC=C1)OC2=C(C(=O)N(C(=C2C(=O)N)NC3=C(C=C(C=C3)I)F)C)F)C
InChI
InChI=1S/C22H21F2IN4O5S/c1-4-35(32,33)28-14-6-5-7-16(11(14)2)34-19-17(20(26)30)21(29(3)22(31)18(19)24)27-15-9-8-12(25)10-13(15)23/h5-10,27-28H,4H2,1-3H3,(H2,26,30)
InChIKey
ABFMVRPVXUKQEQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118041703
TTD ID
D0XW4G

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
ERK activator kinase 1 (MEK1) TTIDAPM MP2K1_HUMAN Inhibitor [1]
ERK activator kinase 2 (MEK2) TTTW2NY MP2K2_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
ERK activator kinase 2 (MEK2) DTT MAP2K2 2.46E-03 -0.71 -2.42
ERK activator kinase 1 (MEK1) DTT MAP2K1 6.84E-01 0.03 0.2
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 MEK inhibitors in oncology: a patent review (2015-Present).Expert Opin Ther Pat. 2017 Aug;27(8):887-906.