Details of the Drug

General Information of Drug (ID: DMAF43E)

Drug Name

(3,4-dimethylphenyl)(4-phenoxyphenyl)methanone

Synonyms

(3,4-dimethylphenyl)(4-phenoxyphenyl)methanone; CHEMBL557722; CBDivE_001397; AC1MOFBF; AC1Q2DSA; Oprea1_371703; Oprea1_274103; MolPort-001-813-132; (3,4-DIMETHYL-PHENYL)-(4-PHENOXY-PHENYL)-METHANONE; ZINC2496519; STK333119; BDBM50296685; AKOS024330770; MCULE-5159255282

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): 1

Molecular Weight (mw)

302.4

Topological Polar Surface Area (xlogp)

5.5

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C21H18O2
IUPAC Name: (3,4-dimethylphenyl)-(4-phenoxyphenyl)methanone
Canonical SMILES: CC1=C(C=C(C=C1)C(=O)C2=CC=C(C=C2)OC3=CC=CC=C3)C
InChI: InChI=1S/C21H18O2/c1-15-8-9-18(14-16(15)2)21(22)17-10-12-20(13-11-17)23-19-6-4-3-5-7-19/h3-14H,1-2H3
InChIKey: WAJARHMGAQFYHB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3342765
TTD ID: D0W6YX

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	Inhibitor	[1]

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

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Synergism of virtual screening and medicinal chemistry: identification and optimization of allosteric antagonists of metabotropic glutamate recepto... Bioorg Med Chem. 2009 Aug 1;17(15):5708-15.
2	Pfizer. Product Development Pipeline. March 31 2009.
3	Clinical pipeline report, company report or official report of AstraZeneca (2009).
4	Emerging drugs in neuropathic pain. Expert Opin Emerg Drugs. 2007 Mar;12(1):113-26.
5	Positive and negative modulation of group I metabotropic glutamate receptors. J Med Chem. 2008 Feb 14;51(3):634-47.
6	Comparison of the mGluR1 antagonist A-841720 in rat models of pain and cognition. Behav Pharmacol. 2007 Jul;18(4):273-81.
7	Anticonvulsant actions of LY 367385 ((+)-2-methyl-4-carboxyphenylglycine) and AIDA ((RS)-1-aminoindan-1,5-dicarboxylic acid). Eur J Pharmacol. 1999 Feb 26;368(1):17-24.
8	Mutational analysis and molecular modeling of the allosteric binding site of a novel, selective, noncompetitive antagonist of the metabotropic glut... J Biol Chem. 2003 Mar 7;278(10):8340-7.
9	Characterization of [(3)H]Quisqualate binding to recombinant rat metabotropic glutamate 1a and 5a receptors and to rat and human brain sections. J Neurochem. 2000 Dec;75(6):2590-601.
10	[3H]R214127: a novel high-affinity radioligand for the mGlu1 receptor reveals a common binding site shared by multiple allosteric antagonists. Mol Pharmacol. 2003 May;63(5):1082-93.