Details of the Drug

General Information of Drug (ID: DMU1TRQ)

Drug Name
BN50739
Synonyms
BN 50739; BN-50739; 128672-07-1; BN50739; Tetrahydro-4,7,8,10 methyl-(chloro-2-phenyl)-6-((3,4-dimethoxyphenyl)thio)methylthiocarbonyl-9-pyrido(4',3'-4,5)thieno(3,2-f)triazolo-1,2,4(4,3-a)diazepine-1,4; 4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 6-(2-chlorophenyl)-9-(2-((3,4-dimethoxyphenyl)thio)-1-thioxoethyl)-7,8,9,10-tetrahydro-1-methyl-; AC1L3GCW; GTPL1851; DTXSID60155969; LS-187569; LS-186919; L000670
Indication
Disease Entry ICD 11 Status REF
Cerebral infarction 8B11.5Z Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 596.2
Logarithm of the Partition Coefficient (xlogp) 5.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C28H26ClN5O2S3
IUPAC Name
1-[9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-14-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanethione
Canonical SMILES
CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=S)CSC5=CC(=C(C=C5)OC)OC)C(=NC2)C6=CC=CC=C6Cl
InChI
InChI=1S/C28H26ClN5O2S3/c1-16-31-32-24-13-30-27(18-6-4-5-7-20(18)29)26-19-10-11-33(14-23(19)39-28(26)34(16)24)25(37)15-38-17-8-9-21(35-2)22(12-17)36-3/h4-9,12H,10-11,13-15H2,1-3H3
InChIKey
MRVWRDZEYURFSW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
115002
CAS Number
128672-07-1
TTD ID
D0KW2A

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Platelet-activating factor receptor (PTAFR) TTQL5VC PTAFR_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Cerebral infarction
ICD Disease Classification 8B11.5Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Platelet-activating factor receptor (PTAFR) DTT PTAFR 3.53E-02 0.33 2.12
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: 1851).
2 Effect of the platelet-activating factor antagonist BN 50739 and its diluents on mitochondrial respiration and membrane lipids during and following... J Neurochem. 1994 May;62(5):1929-38.