Details of the Drug

General Information of Drug (ID: DMTS8O9)

Drug Name
Fluorophenyl-substituted heterocyclic amide analog 1
Synonyms PMID27724045-Compound-9
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 361.4
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H16FN3O2
IUPAC Name
(2S)-2-(4-fluorophenyl)-4-oxo-N-quinolin-5-yl-2,3-dihydropyridine-1-carboxamide
Canonical SMILES
C1[C@H](N(C=CC1=O)C(=O)NC2=CC=CC3=C2C=CC=N3)C4=CC=C(C=C4)F
InChI
InChI=1S/C21H16FN3O2/c22-15-8-6-14(7-9-15)20-13-16(26)10-12-25(20)21(27)24-19-5-1-4-18-17(19)3-2-11-23-18/h1-12,20H,13H2,(H,24,27)/t20-/m0/s1
InChIKey
ZREAHQPXWUVTDX-FQEVSTJZSA-N
Cross-matching ID
PubChem CID
46220501
TTD ID
D07VLC

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.