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
• #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
  TTD ID: D0H2DD

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 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

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.