Details of the Drug

General Information of Drug (ID: DMGMJWL)

Drug Name
3,3'-difluorobenzaldazine
Synonyms
3,3'-Difluorobenzaldazine; DFB; 15332-10-2; CHEMBL371811; 1,2-Bis(3-Fluorobenzylidene)Hydrazine; AC1O7H0M; SCHEMBL12017614; SCHEMBL12497017; bis(3-fluorobenzylidene)hydrazine; CHEBI:92414; MolPort-003-940-930; HMS3262J07; Tox21_500843; DFB, > MFCD03653615; BDBM50156074; ZINC13719901; AKOS024456711; VZ25360; CCG-222147; NCGC00261528-01; NCGC00025238-05; NCGC00025238-02; NCGC00025238-03; NCGC00025238-04; KB-76455; SR-01000597595; C-14798; J-009001; SR-01000597595-1; 3,3 inverted exclamation marka-Difluorobenzaldazine
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 244.24
Topological Polar Surface Area (xlogp) 3.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C14H10F2N2
IUPAC Name
(E)-1-(3-fluorophenyl)-N-[(E)-(3-fluorophenyl)methylideneamino]methanimine
Canonical SMILES
C1=CC(=CC(=C1)F)/C=N/N=C/C2=CC(=CC=C2)F
InChI
InChI=1S/C14H10F2N2/c15-13-5-1-3-11(7-13)9-17-18-10-12-4-2-6-14(16)8-12/h1-10H/b17-9+,18-10+
InChIKey
YYMCVDNIIFNDJK-BEQMOXJMSA-N
Cross-matching ID
PubChem CID
6604893
ChEBI ID
CHEBI:92414
TTD ID
D0F9QY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Metabotropic glutamate receptor 5 (mGluR5) TTHS256 GRM5_HUMAN Modulator (allosteric modulator) [2]
Molecular Interaction Atlas (MIA) 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 5 (mGluR5) DTT GRM5 9.81E-07 -0.26 -0.54
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1424).
2 A family of highly selective allosteric modulators of the metabotropic glutamate receptor subtype 5. Mol Pharmacol. 2003 Sep;64(3):731-40.
3 Metabolism and disposition of the metabotropic glutamate receptor 5 antagonist (mGluR5) mavoglurant (AFQ056) in healthy subjects. Drug Metab Dispos. 2013 Sep;41(9):1626-41.
4 Pipeline of Addex Pharma. Addex Pharma. 2009.
5 The challenges of clinical trials in fragile X syndrome. Psychopharmacology (Berl) 2014; 231(6): 1237-1250.
6 Social Communication is an Emerging Target for Pharmacotherapy in Autism Spectrum Disorder - A Review of the Literature on Potential Agents. J Can Acad Child Adolesc Psychiatry. 2014 February; 23(1):20-30.
7 A proof-of-concept study evaluating the effect of ADX10059, a metabotropic glutamate receptor-5 negative allosteric modulator, on acid exposure and... Gut. 2009 Sep;58(9):1192-9.
8 Glutamate- and GABA-based CNS therapeutics. Curr Opin Pharmacol. 2006 Feb;6(1):7-17.
9 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 293).
10 Fenobam: a clinically validated nonbenzodiazepine anxiolytic is a potent, selective, and noncompetitive mGlu5 receptor antagonist with inverse agon... J Pharmacol Exp Ther. 2005 Nov;315(2):711-21.
11 Clinical pipeline report, company report or official report of Roche.
12 mGlu5 negative allosteric modulators: a patent review (2013 - 2016).Expert Opin Ther Pat. 2017 Jun;27(6):691-706.