Details of the Drug

General Information of Drug (ID: DMJ2DE4)

Drug Name
2-(2-(2,6-dimethylphenylamino)phenyl)acetic acid
Synonyms
CHEMBL76154; SCHEMBL6239733; CTK8H7205; ICJTVRXTYOYEOT-UHFFFAOYSA-N; BDBM50375601; ZINC26399260; 2-(2,6-Dimethylanilino)benzeneacetic acid; 2-[(2,6-dimethylphenyl]amino]phenylacetic acid; 2-[(2,6-dimethylphenyl] amino] phenylacetic acid
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): 0 Molecular Weight (mw) 255.31
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H17NO2
IUPAC Name
2-[2-(2,6-dimethylanilino)phenyl]acetic acid
Canonical SMILES
CC1=C(C(=CC=C1)C)NC2=CC=CC=C2CC(=O)O
InChI
InChI=1S/C16H17NO2/c1-11-6-5-7-12(2)16(11)17-14-9-4-3-8-13(14)10-15(18)19/h3-9,17H,10H2,1-2H3,(H,18,19)
InChIKey
ICJTVRXTYOYEOT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
14762941
TTD ID
D0U0YE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin G/H synthase 1 (COX-1) TT8NGED PGH1_HUMAN Inhibitor [1]
Prostaglandin G/H synthase 2 (COX-2) TTVKILB PGH2_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
Prostaglandin G/H synthase 2 (COX-2) DTT PTGS2 7.93E-04 -0.29 -0.34
Prostaglandin G/H synthase 1 (COX-1) DTT PTGS1 3.97E-03 0.16 0.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Molecular determinants for the selective inhibition of cyclooxygenase-2 by lumiracoxib. J Biol Chem. 2007 Jun 1;282(22):16379-90.