Details of the Drug

General Information of Drug (ID: DMQFS2D)

Drug Name

1-benzyl-2,3-dimethyl-1H-indole-7-carboxylic acid

Synonyms

CHEMBL515599; 1-benzyl-2,3-dimethyl-1H-indole-7-carboxylic acid; SCHEMBL6686678

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)

279.3

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C18H17NO2
IUPAC Name: 1-benzyl-2,3-dimethylindole-7-carboxylic acid
Canonical SMILES: CC1=C(N(C2=C1C=CC=C2C(=O)O)CC3=CC=CC=C3)C
InChI: InChI=1S/C18H17NO2/c1-12-13(2)19(11-14-7-4-3-5-8-14)17-15(12)9-6-10-16(17)18(20)21/h3-10H,11H2,1-2H3,(H,20,21)
InChIKey: NSKDMNCONIAVGH-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fatty acid-binding protein 4 (FABP4)	TTHWMFZ	FABP4_HUMAN	Inhibitor	[1]

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

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	N-Benzyl-indolo carboxylic acids: Design and synthesis of potent and selective adipocyte fatty-acid binding protein (A-FABP) inhibitors. Bioorg Med Chem Lett. 2009 Mar 15;19(6):1745-8.