Details of the Drug

General Information of Drug (ID: DMODK2J)

Drug Name

BMS-193884

Synonyms

BMS-193884; UNII-7ON53PV45J; CHEMBL24461; 7ON53PV45J; 176960-47-7; SCHEMBL4204130; BDBM50091105; (1,1'-Biphenyl)-2-sulfonamide, N-(3,4-dimethyl-5-isoxazolyl)-4'-(2-oxazolyl)-; LS-44539; L001532; 4''-Oxazol-2-yl-biphenyl-2-sulfonicacid(3,4-dimethyl-isoxazol-5-yl)-amide; 4''-Oxazol-2-yl-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide; 4''''-Oxazol-2-yl-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide

Indication

Disease Entry	ICD 11	Status	REF
Pulmonary arterial hypertension	BB01.0	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

395.4

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C20H17N3O4S
IUPAC Name: N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide
Canonical SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=CC=C2C3=CC=C(C=C3)C4=NC=CO4
InChI: InChI=1S/C20H17N3O4S/c1-13-14(2)22-27-19(13)23-28(24,25)18-6-4-3-5-17(18)15-7-9-16(10-8-15)20-21-11-12-26-20/h3-12,23H,1-2H3
InChIKey: LJGUZUROJOJEMI-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9843631
CAS Number: 176960-47-7
TTD ID: D0B5PU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Endothelin A receptor (EDNRA)	TTKRD0G	EDNRA_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

Pulmonary arterial hypertension

ICD Disease Classification

BB01.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Endothelin A receptor (EDNRA)	DTT	EDNRA	3.19E-05	-2.69	-1.71

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 800007870)
2	Vasodilator effects of the endothelin ETA receptor selective antagonist BMS-193884 in healthy men