Details of the Drug

General Information of Drug (ID: DMEMSB2)

Drug Name
PMID25991433-Compound-Q1
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 444.4
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C22H18F2N2O6
IUPAC Name
N-[4-(3,5-difluorophenyl)-2-nitrophenyl]-3,4,5-trimethoxybenzamide
Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)NC2=C(C=C(C=C2)C3=CC(=CC(=C3)F)F)[N+](=O)[O-]
InChI
InChI=1S/C22H18F2N2O6/c1-30-19-9-14(10-20(31-2)21(19)32-3)22(27)25-17-5-4-12(8-18(17)26(28)29)13-6-15(23)11-16(24)7-13/h4-11H,1-3H3,(H,25,27)
InChIKey
UCSAAECBPXPZFV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
56946834
ChEBI ID
CHEMBL1945305
TTD ID
D0V7UQ
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Jun N terminal kinase (JNK) TTR2TXZ MK08_HUMAN ; MK09_HUMAN ; MK10_HUMAN Inhibitor [1]
Mitogen-activated protein kinase (MAPK) TTVOE6D NOUNIPROTAC Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 c-Jun N-terminal kinase inhibitors: a patent review (2010 - 2014).Expert Opin Ther Pat. 2015;25(8):849-72.