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
Logarithm of the Partition Coefficient (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.