Details of the Drug

General Information of Drug (ID: DMNGQ3I)

Drug Name

MRL20

Synonyms

MRL20; CHEMBL181937; (2s)-2-(2-{[1-(4-Methoxybenzoyl)-2-Methyl-5-(Trifluoromethoxy)-1h-Indol-3-Yl]methyl}phenoxy)propanoic Acid; SCHEMBL5172443; GTPL6742; BDBM50157936; (2S)-2-[2-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid; (2S)-2-[2-({1-[(4-methoxyphenyl)carbonyl]-2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl}methyl)phenoxy]propanoic acid; (S)-2-{2-[1-(4-Methoxy-benzoyl)-2-methyl-5-trifluoromethoxy-1H-indol-3-ylmethyl]-phenoxy}-propionic acid

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): 2

Molecular Weight (mw)

527.5

Logarithm of the Partition Coefficient (xlogp)

7

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C28H24F3NO6
IUPAC Name: (2S)-2-[2-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid
Canonical SMILES: CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)OC)C=CC(=C2)OC(F)(F)F)CC4=CC=CC=C4O[C@@H](C)C(=O)O
InChI: InChI=1S/C28H24F3NO6/c1-16-22(14-19-6-4-5-7-25(19)37-17(2)27(34)35)23-15-21(38-28(29,30)31)12-13-24(23)32(16)26(33)18-8-10-20(36-3)11-9-18/h4-13,15,17H,14H2,1-3H3,(H,34,35)/t17-/m0/s1
InChIKey: BWTOBMCYVACNJZ-KRWDZBQOSA-N

Cross-matching ID

PubChem CID: 10143056
TTD ID: D0PO7F

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Peroxisome proliferator-activated receptor gamma (PPAR-gamma)	TTZMAO3	PPARG_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Peroxisome proliferator-activated receptor gamma (PPAR-gamma)	DTT	PPARG	2.41E-01	-0.06	-0.25

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Benzoyl 2-methyl indoles as selective PPARgamma modulators. Bioorg Med Chem Lett. 2005 Jan 17;15(2):357-62.
2	PPAR ligands and their therapeutic applications: a patent review (2008 - 2014).Expert Opin Ther Pat. 2015 Feb;25(2):175-91.