Details of the Drug

General Information of Drug (ID: DMKS7O3)

Drug Name
Chlorobenzamide derivative 2
Synonyms PMID27724045-Compound-27
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 431.3
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C20H19Cl2F3N2O
IUPAC Name
2,3-dichloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(4-fluorophenyl)ethyl]benzamide
Canonical SMILES
C1CN(CCC1(F)F)C(CNC(=O)C2=C(C(=CC=C2)Cl)Cl)C3=CC=C(C=C3)F
InChI
InChI=1S/C20H19Cl2F3N2O/c21-16-3-1-2-15(18(16)22)19(28)26-12-17(13-4-6-14(23)7-5-13)27-10-8-20(24,25)9-11-27/h1-7,17H,8-12H2,(H,26,28)
InChIKey
ASROAJWWBQODIW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
73442861
ChEBI ID
CHEMBL3984958
TTD ID
D0FR8L
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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]
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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
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References

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