Details of the Drug

General Information of Drug (ID: DMRGM21)

Drug Name
4-(4-isopropylphenyl)-5-cyano-2H-1,2,3-triazole
Synonyms CHEMBL239895; 4-(4-isopropylphenyl)-5-cyano-2H-1,2,3-triazole; SCHEMBL17969081
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) 212.25
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C12H12N4
IUPAC Name
5-(4-propan-2-ylphenyl)-2H-triazole-4-carbonitrile
Canonical SMILES
CC(C)C1=CC=C(C=C1)C2=NNN=C2C#N
InChI
InChI=1S/C12H12N4/c1-8(2)9-3-5-10(6-4-9)12-11(7-13)14-16-15-12/h3-6,8H,1-2H3,(H,14,15,16)
InChIKey
WEMPWGDVLUDOBY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44437844
TTD ID
D0B7ZB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
ERBB2 messenger RNA (HER2 mRNA) TTR5TV4 ERBB2_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
ERBB2 messenger RNA (HER2 mRNA) DTT ERBB2 3.50E-77 0.49 1.12
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and biological evaluation of 4-aryl-5-cyano-2H-1,2,3-triazoles as inhibitor of HER2 tyrosine kinase. Bioorg Med Chem. 2007 Feb 1;15(3):1533-8.