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

Topological Polar Surface Area (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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

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.
2	Anti-toxin antibodies in prophylaxis and treatment of inhalation anthrax.Future Microbiol.2009 Feb;4(1):35-43.
3	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
4	Amiodarone and bepridil inhibit anthrax toxin entry into host cells. Antimicrob Agents Chemother. 2007 Jul;51(7):2403-11.
5	The discovery of a potent and selective lethal factor inhibitor for adjunct therapy of anthrax infection. Bioorg Med Chem Lett. 2006 Feb 15;16(4):964-8.
6	Inhibitors of anthrax lethal factor based upon N-oleoyldopamine. Bioorg Med Chem Lett. 2008 Apr 1;18(7):2467-70.
7	Inhibitors of anthrax lethal factor. Bioorg Med Chem Lett. 2007 Aug 15;17(16):4575-8.