Details of the Drug

General Information of Drug (ID: DMZK70E)

Drug Name

BN 50730

Synonyms

Rocepafant; BN 50730; UNII-4KGX1STY2N; BN-50730; 4KGX1STY2N; 132579-32-9; BN50730; 132418-36-1; 6-(2-Chlorophenyl)-9-((4-methoxyphenyl)thiocarbamoyl)-1-methyl-7,8,9,10-tetrahydro-4H-pyrido(4',3'-4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine; 4H-Pyrido(4',3'-4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9(8H)-carbothioamide, 6-(2-chlorophenyl)-7,10-dihydro-N-(4-methoxyphenyl)-1-methyl-; Rocepafant [INN]; LAU8080; LAU-8080; LAU 8080; AC1MHWNG; C27H25ClN6OS; SCHEMBL1065775; CHEMBL2105298; ZINC1481916; LS-172840

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Discontinued in Phase 3	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

535.1

Logarithm of the Partition Coefficient (xlogp)

4.6

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C26H23ClN6OS2
IUPAC Name: 9-(2-chlorophenyl)-N-(4-methoxyphenyl)-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-14-carbothioamide
Canonical SMILES: CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=S)NC5=CC=C(C=C5)OC)C(=NC2)C6=CC=CC=C6Cl
InChI: InChI=1S/C26H23ClN6OS2/c1-15-30-31-22-13-28-24(18-5-3-4-6-20(18)27)23-19-11-12-32(14-21(19)36-25(23)33(15)22)26(35)29-16-7-9-17(34-2)10-8-16/h3-10H,11-14H2,1-2H3,(H,29,35)
InChIKey: WBGAFGNZNGJVNW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3033963
CAS Number: 132579-32-9
TTD ID: D0G2RE

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

Asthma

ICD Disease Classification

CA23

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 800001346)
2	Platelet-activating factor antagonist BN 50730 attenuates hypoxic-ischemic brain injury in neonatal rats. Pediatr Res. 2001 Jun;49(6):804-11.