Details of the Drug

General Information of Drug (ID: DMTJ0LB)

Drug Name
PMID27724045-Compound-14
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 466.8
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C20H15ClF4N6O
IUPAC Name
[2-chloro-3-(trifluoromethyl)phenyl]-[(1S,8R)-5-(5-fluoropyrimidin-2-yl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
Canonical SMILES
C1C[C@@H]2CN3C(=NN=C3C4=NC=C(C=N4)F)[C@H](C1)N2C(=O)C5=C(C(=CC=C5)C(F)(F)F)Cl
InChI
InChI=1S/C20H15ClF4N6O/c21-15-12(4-2-5-13(15)20(23,24)25)19(32)31-11-3-1-6-14(31)17-28-29-18(30(17)9-11)16-26-7-10(22)8-27-16/h2,4-5,7-8,11,14H,1,3,6,9H2/t11-,14+/m1/s1
InChIKey
OKEUHBTYCIUVSL-RISCZKNCSA-N
Cross-matching ID
PubChem CID
90414893
ChEBI ID
CHEMBL3697521
TTD ID
D09REZ
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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.