Details of the Drug

General Information of Drug (ID: DMCL9E6)

Drug Name

2-(N-(2-fluorophenyl)pyrrol-2-yl) acetic acid

Synonyms

CHEMBL236238; 2-(N-(2-fluorophenyl)pyrrol-2-yl) acetic acid; BDBM50213563

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

219.21

Logarithm of the Partition Coefficient (xlogp)

1.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C12H10FNO2
IUPAC Name: 2-[1-(2-fluorophenyl)pyrrol-2-yl]acetic acid
Canonical SMILES: C1=CC=C(C(=C1)N2C=CC=C2CC(=O)O)F
InChI: InChI=1S/C12H10FNO2/c13-10-5-1-2-6-11(10)14-7-3-4-9(14)8-12(15)16/h1-7H,8H2,(H,15,16)
InChIKey: XOJPIEDVJHMQEJ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin G/H synthase 1 (COX-1)	TT8NGED	PGH1_HUMAN	Inhibitor	[1]
Prostaglandin G/H synthase 2 (COX-2)	TTVKILB	PGH2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
Prostaglandin G/H synthase 2 (COX-2)	DTT	PTGS2	7.93E-04	-0.29	-0.34
Prostaglandin G/H synthase 1 (COX-1)	DTT	PTGS1	3.97E-03	0.16	0.43

Molecular Expression Atlas (MEA)

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References

1	Synthesis and biological activity of new anti-inflammatory compounds containing the 1,4-benzodioxine and/or pyrrole system. Bioorg Med Chem. 2007 Jul 15;15(14):4876-90.