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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.