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]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

658.4

Topological Polar Surface Area (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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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.
3	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
4	Designed multiple ligands. An emerging drug discovery paradigm. J Med Chem. 2005 Oct 20;48(21):6523-43.
5	Amino acid residues critical for endoplasmic reticulum export and trafficking of platelet-activating factor receptor. J Biol Chem. 2010 Feb 19;285(8):5931-40.
6	Anti-inflammatory activities of LDP-392, a dual PAF receptor antagonist and 5-lipoxygenase inhibitor. Pharmacol Res. 2001 Sep;44(3):213-20.
7	Lexipafant and acute pancreatitis: a critical appraisal of the clinical trials.Eur J Surg.2002;168(4):215-9.
8	Effects of YM264, a novel PAF antagonist, on puromycin aminonucleoside-induced nephropathy in the rat. Biochem Biophys Res Commun. 1991 Apr 30;176(2):781-5.
9	The intestinal anti-inflammatory effect of dersalazine sodium is related to a down-regulation in IL-17 production in experimental models of rodent colitis. Br J Pharmacol. 2012 February; 165(3): 729-740.
10	Clinical pipeline report, company report or official report of 60 Degrees Pharmaceuticals.
11	Sch 37370: a new drug combining antagonism of platelet-activating factor (PAF) with antagonism of histamine. Agents Actions Suppl. 1991;34:313-21.
12	Biochemical and pharmacological activities of SR 27417, a highly potent, long-acting platelet-activating factor receptor antagonist. J Pharmacol Exp Ther. 1991 Oct;259(1):44-51.