Details of the Drug

General Information of Drug (ID: DMTKJDS)

Drug Name

BN-50726

Synonyms

BN-50726; BN 50726; 127279-06-5; 4H-Pyrido[4',3':4,5]thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine,6-(2-chlorophenyl)-9-(hexadecylsulfonyl)-7,8,9,10-tetrahydro-1-methyl-; ACMC-20c9sz; AC1L4UGJ; AC1Q6VN1; bn50726; CTK4B5547; DTXSID80155486; AKOS030566818

Indication

Disease Entry	ICD 11	Status	REF
Nerve injury	ND56.4	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

658.4

Logarithm of the Partition Coefficient (xlogp)

10.1

Rotatable Bond Count (rotbonds)

17

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C34H48ClN5O2S2
IUPAC Name: 9-(2-chlorophenyl)-14-hexadecylsulfonyl-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)-pentaene
Canonical SMILES: CCCCCCCCCCCCCCCCS(=O)(=O)N1CCC2=C(C1)SC3=C2C(=NCC4=NN=C(N43)C)C5=CC=CC=C5Cl
InChI: InChI=1S/C34H48ClN5O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-44(41,42)39-22-21-28-30(25-39)43-34-32(28)33(27-19-16-17-20-29(27)35)36-24-31-38-37-26(2)40(31)34/h16-17,19-20H,3-15,18,21-25H2,1-2H3
InChIKey: XYNVFDKKFDLTPP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 164238
CAS Number: 127279-06-5
TTD ID: D0V7HD

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	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Nerve injury

ICD Disease Classification

ND56.4

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

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800001821)
2	Effects of the PAF antagonists BN50726 and BN50739 on arrhythmogenesis and extent of necrosis during myocardial ischaemia/reperfusion in rabbits. Br J Pharmacol. 1992 Nov;107(3):705-9.