Details of the Drug

General Information of Drug (ID: DMUDW1J)

• Drug Name: 3-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
• Synonyms: 3-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid; 26180-28-9; 3-(2,5-dimethylpyrrol-1-yl)benzoic acid; 3-(2,5-Dimethyl-pyrrol-1-yl)-benzoic acid; MLS000053036; Benzoic acid, m-(2,5-dimethylpyrrol-1-yl)-; SMR000068999; m-(2,5-Dimethylpyrrol-1-yl)benzoic acid; Benzoic acid,3-(2,5-dimethyl-1H-pyrrol-1-yl)-; 3-(2,5-dimethylpyrrolyl)benzoic acid; SR-01000430237; 3-(2,5-dimethylpyrrol-1-yl) benzoic acd; benzoic acid, 3-(2,5-dimethyl-1h-pyrrol-1-yl)-; BAS 00687694; AC1L4UOW; Probes2_000222; Probes2_000239; Probes1_000276

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); 215.25
  Logarithm of the Partition Coefficient (xlogp); 2.6
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C13H13NO2
  IUPAC Name: 3-(2,5-dimethylpyrrol-1-yl)benzoic acid
  Canonical SMILES: CC1=CC=C(N1C2=CC=CC(=C2)C(=O)O)C
  InChI: InChI=1S/C13H13NO2/c1-9-6-7-10(2)14(9)12-5-3-4-11(8-12)13(15)16/h3-8H,1-2H3,(H,15,16)
  InChIKey: NJPUZFUOUGTNOV-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 213329
  CAS Number: 26180-28-9
  TTD ID: D0X1JG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Lethal factor (Bact lef)	TTIQSC1	LEF_BACAN	Inhibitor	[1]

References

• [1] Novel small-molecule inhibitors of anthrax lethal factor identified by high-throughput screening. J Med Chem. 2006 Aug 24;49(17):5232-44.