Details of the Drug

General Information of Drug (ID: DMF8CJ9)

Drug Name
PYRIDINE
Synonyms
Azabenzene; 110-86-1; Azine; Pyridin; Pirydyna; Piridina; Pyridin [German]; Pirydyna [Polish]; Piridina [Italian]; RCRA waste number U196; NCI-C55301; Caswell No. 717; CCRIS 2926; HSDB 118; pyridine-ring; CHEBI:16227; FEMA Number 2966; CP 32; UNII-NH9L3PP67S; EINECS 203-809-9; UN1282; NSC 406123; FEMA No. 2966; RCRA waste no. U196; EPA Pesticide Chemical Code 069202; NH9L3PP67S; AI3-01240; pyridine fraction; JUJWROOIHBZHMG-UHFFFAOYSA-N; MFCD00011732; Pentadeuteropyridine; Pyridine [UN1282] [Flammable liquid]; 7291-22-7
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 79.1
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C5H5N
IUPAC Name
pyridine
Canonical SMILES
C1=CC=NC=C1
InChI
InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
InChIKey
JUJWROOIHBZHMG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1049
ChEBI ID
CHEBI:16227
CAS Number
110-86-1
TTD ID
D0T8LY
VARIDT ID
DR00680

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Thromboxane-A synthase (TBXAS1) TTKNWZ4 THAS_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cytochrome P450 1A1 (CYP1A1) OTE4EFH8 CP1A1_HUMAN Gene/Protein Processing [2]
Cytochrome P450 2E1 (CYP2E1) OTHQ17JG CP2E1_HUMAN Gene/Protein Processing [3]
Heat shock factor protein 1 (HSF1) OTYNJ4KP HSF1_HUMAN Gene/Protein Processing [4]
Potassium voltage-gated channel subfamily H member 2 (KCNH2) OTZX881H KCNH2_HUMAN Protein Interaction/Cellular Processes [5]
T-lymphocyte activation antigen CD86 (CD86) OTJCSBPC CD86_HUMAN Gene/Protein Processing [6]
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
Thromboxane-A synthase (TBXAS1) DTT TBXAS1 6.56E-01 0.02 0.08
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Highly selective inhibitors of thromboxane synthetase. 2. Pyridine derivatives. J Med Chem. 1981 Oct;24(10):1149-55.
2 Induction of CYP1A1 and CYP1A2 expressions by prototypic and atypical inducers in the human lung. Cancer Lett. 2002 Apr 8;178(1):25-36.
3 Essential requirements for substrate binding affinity and selectivity toward human CYP2 family enzymes. Arch Biochem Biophys. 2003 Jan 1;409(1):32-44.
4 A Gene Expression Biomarker Predicts Heat Shock Factor 1 Activation in a Gene Expression Compendium. Chem Res Toxicol. 2021 Jul 19;34(7):1721-1737. doi: 10.1021/acs.chemrestox.0c00510. Epub 2021 Jun 25.
5 Discovery of novel and orally active NR2B-selective N-methyl-D-aspartate (NMDA) antagonists, pyridinol derivatives with reduced HERG binding affinity. Bioorg Med Chem Lett. 2007 Oct 15;17(20):5533-6. doi: 10.1016/j.bmcl.2007.08.039. Epub 2007 Aug 22.
6 A plasmacytoid dendritic cell (CD123+/CD11c-) based assay system to predict contact allergenicity of chemicals. Toxicology. 2009 Oct 1;264(1-2):1-9. doi: 10.1016/j.tox.2009.07.021. Epub 2009 Aug 7.