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
ChEBI ID
CHEMBL76154
TTD ID
D0U0YE
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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]
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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
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References

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