Details of the Drug

General Information of Drug (ID: DM1RQIU)

Drug Name
Aminobenzoxazole analog 1
Synonyms PMID27724045-Compound-11
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 468.5
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C24H21FN2O5S
IUPAC Name
3-(4-fluorophenyl)-N-[6-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide
Canonical SMILES
CS(=O)(=O)C1=CC=C(C=C1)C(CC2=CC=C(C=C2)F)C(=O)NC3=NC4=C(O3)C=C(C=C4)CO
InChI
InChI=1S/C24H21FN2O5S/c1-33(30,31)19-9-5-17(6-10-19)20(12-15-2-7-18(25)8-3-15)23(29)27-24-26-21-11-4-16(14-28)13-22(21)32-24/h2-11,13,20,28H,12,14H2,1H3,(H,26,27,29)
InChIKey
BSRLERQMZLOWBH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
67955081
TTD ID
D0GQ6D

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2X purinoceptor 7 (P2RX7) TT473XN P2RX7_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
P2X purinoceptor 7 (P2RX7) DTT P2RX7 3.17E-01 -0.1 -0.22
P2X purinoceptor 7 (P2RX7) DTT P2RX7 5.97E-02 0.16 0.37
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 P2X7 receptor antagonists: a patent review (2010-2015).Expert Opin Ther Pat. 2017 Mar;27(3):257-267.