Details of the Drug

General Information of Drug (ID: DM7KNXH)

Drug Name
Triazole derivative 2
Synonyms PMID27724045-Compound-30
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 416.3
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C19H15Cl2N5S
IUPAC Name
4-(2,3-dichlorophenyl)-5-methyl-N-[(2-thiophen-3-ylpyridin-3-yl)methyl]-1,2,4-triazol-3-amine
Canonical SMILES
CC1=NN=C(N1C2=C(C(=CC=C2)Cl)Cl)NCC3=C(N=CC=C3)C4=CSC=C4
InChI
InChI=1S/C19H15Cl2N5S/c1-12-24-25-19(26(12)16-6-2-5-15(20)17(16)21)23-10-13-4-3-8-22-18(13)14-7-9-27-11-14/h2-9,11H,10H2,1H3,(H,23,25)
InChIKey
SMJNWZUHIGQMEW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16679492
ChEBI ID
CHEMBL402411
TTD ID
D00PVH
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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.