Details of the Drug

General Information of Drug (ID: DMAW40Y)

Drug Name
BOMA
Synonyms BOMA; SCHEMBL660569; GTPL1421; LWSOZPNJUFEDJU-UHFFFAOYSA-N; [4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]acetonitrile
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 264.28
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H12N2O2
IUPAC Name
2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]acetonitrile
Canonical SMILES
COC1=C(C=CC(=C1)C2=NC3=CC=CC=C3O2)CC#N
InChI
InChI=1S/C16H12N2O2/c1-19-15-10-12(7-6-11(15)8-9-17)16-18-13-4-2-3-5-14(13)20-16/h2-7,10H,8H2,1H3
InChIKey
LWSOZPNJUFEDJU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10192854
TTD ID
D0ET4S

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Metabotropic glutamate receptor 5 (mGluR5) TTHS256 GRM5_HUMAN Modulator (allosteric modulator) [2]
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 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1421).
2 Discovery of novel modulators of metabotropic glutamate receptor subtype-5. Bioorg Med Chem. 2004 Jan 2;12(1):17-21.