Details of the Drug

General Information of Drug (ID: DMJ218E)

Drug Name
BMS-187308
Synonyms 153624-15-8
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 399.5
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C21H25N3O3S
IUPAC Name
2-[2-amino-4-(2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
Canonical SMILES
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=CC=C2C3=C(C=C(C=C3)CC(C)C)N
InChI
InChI=1S/C21H25N3O3S/c1-13(2)11-16-9-10-17(19(22)12-16)18-7-5-6-8-20(18)28(25,26)24-21-14(3)15(4)23-27-21/h5-10,12-13,24H,11,22H2,1-4H3
InChIKey
OZDIAVKCLFSBME-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9908909
CAS Number
153624-15-8
TTD ID
D0W4UX

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 [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
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) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Biphenylsulfonamide endothelin antagonists: structure-activity relationships of a series of mono- and disubstituted analogues and pharmacology of t... J Med Chem. 1998 Dec 17;41(26):5198-218.