Details of the Drug

General Information of Drug (ID: DMC35T1)

Drug Name

BN50727

Synonyms

Setipafant; Setipafant [INN]; UNII-UFN2Q54HS6; UFN2Q54HS6; 132418-35-0; BN 50727; 6-(o-Chlorophenyl)-7,10-dihydro-1-methyl-4H-pyrido(4',3':4,5)thieno(3,2-f)-s-triazolo(4,3-a)(1,4)diazepine-9(8H)-carbox-p-anisidide; 4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9(8H)-carboxamide, 7,10-dihydro-6-(2-chlorophenyl)-N-(4-methoxyphenyl)-1-methyl-; BN50727; AC1L24CK; AC1Q3P7H; SCHEMBL2110462; CHEMBL2107078; DTXSID90157552; ZINC1481922; CS-6678; BN-50727; LS-134347; HY-101675

Indication

Disease Entry	ICD 11	Status	REF
Inflammatory bowel disease	DD72	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

519

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C26H23ClN6O2S
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-carboxamide
Canonical SMILES: CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=O)NC5=CC=C(C=C5)OC)C(=NC2)C6=CC=CC=C6Cl
InChI: InChI=1S/C26H23ClN6O2S/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(34)29-16-7-9-17(35-2)10-8-16/h3-10H,11-14H2,1-2H3,(H,29,34)
InChIKey: DDJKTQDAEYPACV-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 65968
CAS Number: 132418-35-0
TTD ID: D0R0TF

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

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Inflammatory bowel disease

ICD Disease Classification

DD72

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 800005290)
2	Platelet-activating factor preferentially stimulates the phospholipase A2/cyclooxygenase cascade in the rabbit cornea. Curr Eye Res. 1995 Sep;14(9):769-75.