Details of the Drug

General Information of Drug (ID: DMFEBCO)

Drug Name
4-(4-bromophenyl)-5-cyano-2H-1,2,3-triazole
Synonyms
4-(4-BROMOPHENYL)-1H-1,2,3-TRIAZOLE-5-CARBONITRILE; CHEMBL238828; 1119392-12-9; AC1O4QZZ; 5-(4-bromophenyl)-2H-triazole-4-carbonitrile; 4-(4-bromophenyl)-5-cyano-2H-1,2,3-triazole; SCHEMBL4105736; CTK7C5822; MolPort-006-755-219; ZINC6448351; BDBM50200765; AKOS022169659; MS-8537; KS-000029L0; 4-(4-Bromophenyl)-1H-1,2,3-triazole-5-carbonitrile, AldrichCPR
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) 249.07
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C9H5BrN4
IUPAC Name
5-(4-bromophenyl)-2H-triazole-4-carbonitrile
Canonical SMILES
C1=CC(=CC=C1C2=NNN=C2C#N)Br
InChI
InChI=1S/C9H5BrN4/c10-7-3-1-6(2-4-7)9-8(5-11)12-14-13-9/h1-4H,(H,12,13,14)
InChIKey
SKCRCHJZYFYITH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6411478
ChEBI ID
CHEMBL238828
TTD ID
D0H2DD
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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]
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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.