Details of the Drug

General Information of Drug (ID: DM4WJX3)

Drug Name
3-methoxy-N-(4-methylthiazol-2-yl)benzamide
Synonyms
CHEMBL211740; 477516-34-0; 3-methoxy-N-(4-methyl-1,3-thiazol-2-yl)benzamide; SMR000155061; AC1MAGB1; 3-methoxy-N-(4-methylthiazol-2-yl)benzamide; Oprea1_281072; Oprea1_273858; MLS000569675; CTK4J0236; cid_2679292; DTXSID80369021; MolPort-000-631-036; CHEBI:114888; HMS2341M09; ZINC3562014; BDBM50186332; AKOS001313290; MCULE-7375167923; KB-288021; BENZAMIDE, 3-METHOXY-N-(4-METHYL-2-THIAZOLYL)-
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) 248.3
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C12H12N2O2S
IUPAC Name
3-methoxy-N-(4-methyl-1,3-thiazol-2-yl)benzamide
Canonical SMILES
CC1=CSC(=N1)NC(=O)C2=CC(=CC=C2)OC
InChI
InChI=1S/C12H12N2O2S/c1-8-7-17-12(13-8)14-11(15)9-4-3-5-10(6-9)16-2/h3-7H,1-2H3,(H,13,14,15)
InChIKey
PAGPVSQZNPBQLP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2679292
ChEBI ID
CHEBI:114888
CAS Number
477516-34-0
TTD ID
D0L3RY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
LOX-5 messenger RNA (ALOX5 mRNA) TTSJ6Q4 LOX5_HUMAN Inhibitor [2]
Metabotropic glutamate receptor 5 (mGluR5) TTHS256 GRM5_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
Metabotropic glutamate receptor 5 (mGluR5) DTT GRM5 9.81E-07 -0.26 -0.54
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Design and synthesis of noncompetitive metabotropic glutamate receptor subtype 5 antagonists. Bioorg Med Chem Lett. 2006 Jul 1;16(13):3371-5.
2 Identification of natural-product-derived inhibitors of 5-lipoxygenase activity by ligand-based virtual screening. J Med Chem. 2007 May 31;50(11):2640-6.