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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL213432
CAS Number
26180-28-9
TTD ID
D0X1JG
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.