Details of the Drug

General Information of Drug (ID: DMZTDCL)

• Drug Name: 3-Bromo-5-phenylsalicylc acid
• Synonyms: 4906-68-7; CHEMBL387536; 3-bromo-5-phenylsalicylic acid; 3-bromo-5-phenylsalicyclic acid; 5-bromo-4-hydroxybiphenyl-3-carboxylic acid; 5-Bromo-4-hydroxy-[1,1'-biphenyl]-3-carboxylic acid; 3-bromo-2-hydroxy-5-phenylbenzoic acid; 3-Bromo-5-phenylsalicylc acid; NSC109116; [1,1'-biphenyl]-3-carboxylic acid, 5-bromo-4-hydroxy-; AC1L6KWF; AC1Q25S5; SCHEMBL18319714; KS-00002WWQ; CTK1D8664; 3-bromo-5-phenyl-Salicylic Acid; DTXSID70296397; MolPort-018-496-593; XVZSXNULHSIRCQ-UHFFFAOYSA-N; ZINC1701218; BDBM50219490; AKOS005151372

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); 293.11
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C13H9BrO3
  IUPAC Name: 3-bromo-2-hydroxy-5-phenylbenzoic acid
  Canonical SMILES: C1=CC=C(C=C1)C2=CC(=C(C(=C2)Br)O)C(=O)O
  InChI: InChI=1S/C13H9BrO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)
  InChIKey: XVZSXNULHSIRCQ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 268734
  CAS Number: 4906-68-7
  TTD ID: D00DDO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dihydrodiol dehydrogenase type I (AKR1C3)	TT5ZWB6	AK1C3_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
Dihydrodiol dehydrogenase type I (AKR1C3)	DTT	AKR1C3	4.06E-01	1.39	0.74

References

• [1] Structure-guided design, synthesis, and evaluation of salicylic acid-based inhibitors targeting a selectivity pocket in the active site of human 20... J Med Chem. 2009 May 28;52(10):3259-64.