Details of the Drug

General Information of Drug (ID: DMZLUAK)

Drug Name

Ro0711401

Synonyms

compound 14a [PMID: 19233648]

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

360.3

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C18H11F3N2O3
IUPAC Name: N-[4-(trifluoromethyl)-1,3-oxazol-2-yl]-9H-xanthene-9-carboxamide
Canonical SMILES: C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C(=O)NC4=NC(=CO4)C(F)(F)F
InChI: InChI=1S/C18H11F3N2O3/c19-18(20,21)14-9-25-17(22-14)23-16(24)15-10-5-1-3-7-12(10)26-13-8-4-2-6-11(13)15/h1-9,15H,(H,22,23,24)
InChIKey: GSGDLBUOSWGZER-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Metabotropic glutamate receptor 1 (mGluR1)	TTVBPDM	GRM1_HUMAN	Modulator (allosteric modulator)	[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
Metabotropic glutamate receptor 1 (mGluR1)	DTT	GRM1	2.31E-01	-0.05	-0.2
Metabotropic glutamate receptor 1 (mGluR1)	DTT	GRM1	2.46E-02	0.11	0.74

Molecular Expression Atlas (MEA)

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References

1	Fluorinated 9H-xanthene-9-carboxylic acid oxazol-2-yl-amides as potent, orally available mGlu1 receptor enhancers. Bioorg Med Chem Lett. 2009 Mar 15;19(6):1666-9.