Details of the Drug

General Information of Drug (ID: DMFXC5L)

Drug Name
Benzodiazepine derivative 1
Synonyms PMID27607364-Compound-3
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 319.2
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C16H12Cl2N2O
IUPAC Name
7-chloro-5-(4-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
Canonical SMILES
CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H12Cl2N2O/c1-20-14-7-6-12(18)8-13(14)16(19-9-15(20)21)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3
InChIKey
PUMYFTJOWAJIKF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1688
ChEBI ID
CHEMBL286346
CAS Number
14439-61-3
TTD ID
D0R2XX
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Translocator protein (TSPO) TTPTXIN TSPO_HUMAN Ligand [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Translocator protein (TSPO) ligands for the diagnosis or treatment of neurodegenerative diseases: a patent review (2010-2015; part 1).Expert Opin Ther Pat. 2016 Nov;26(11):1325-1351.