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]

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]

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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.