Details of the Drug

General Information of Drug (ID: DME6UOM)

Drug Name
4-Methyl-pyridine
Synonyms
4-METHYLPYRIDINE; 4-Picoline; 108-89-4; Pyridine, 4-methyl-; p-Picoline; gamma-Picoline; p-Methylpyridine; 4-methyl-pyridine; gamma-Methylpyridine; Ba 35846; UNII-TJD6V9SSO7; .gamma.-Picoline; NSC 18252; 4-Mepy; CCRIS 1723; .gamma.-Methylpyridine; HSDB 5386; EINECS 203-626-4; TJD6V9SSO7; AI3-24111; CHEBI:32547; FKNQCJSGGFJEIZ-UHFFFAOYSA-N; 4-Picoline, 99%; DSSTox_CID_1892; DSSTox_RID_76389; DSSTox_GSID_21892; 4-methyl pyridine; CAS-108-89-4; gamma-picolin; 4-Pyridylmethyl; 4-pi-coline; para-Methylpyridine; Methyl, 4-pyridinyl-; 4-Picoline
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 93.13
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C6H7N
IUPAC Name
4-methylpyridine
Canonical SMILES
CC1=CC=NC=C1
InChI
InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3
InChIKey
FKNQCJSGGFJEIZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
7963
ChEBI ID
CHEBI:32547
CAS Number
108-89-4
TTD ID
D09IQS

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
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.