Details of the Drug

General Information of Drug (ID: DMD2H7L)

Drug Name
BM-573
Synonyms
BM-573; UNII-8E9L957C3G; CHEMBL210602; 8E9L957C3G; AC1NSM3C; SCHEMBL3393325; BM 573; BDBM50188619; NSC732094; NSC-732094; 284464-83-1; Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-; LS-191119; 1-(2-(p-toluidino)-5-nitrophenylsulfonyl)-3-tert-butylurea; 1-tert-butyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea; N-tert-butyl-N''-[2-(4-methylphenylamino)-5-nitrobenzenesulfonyl]urea; N-tertbutyl-N'-[2-(4'-methylphenylamino)-5-nitrobenzenesulfo nyl]urea
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) 406.5
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C18H22N4O5S
IUPAC Name
1-tert-butyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea
Canonical SMILES
CC1=CC=C(C=C1)NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)NC(=O)NC(C)(C)C
InChI
InChI=1S/C18H22N4O5S/c1-12-5-7-13(8-6-12)19-15-10-9-14(22(24)25)11-16(15)28(26,27)21-17(23)20-18(2,3)4/h5-11,19H,1-4H3,(H2,20,21,23)
InChIKey
SILRUCMXYIKULW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5312142
ChEBI ID
CHEMBL210602
CAS Number
284464-83-1
TTD ID
D0XB3U
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Thromboxane A2 receptor (TBXA2R) TT2O84V TA2R_HUMAN Inhibitor [1]
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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
Thromboxane A2 receptor (TBXA2R) DTT TBXA2R 2.78E-04 -0.11 -0.31
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References

1 Synthesis and pharmacological evaluation of novel nitrobenzenic thromboxane modulators as antiplatelet agents acting on both the alpha and beta iso... J Med Chem. 2006 Jun 15;49(12):3701-9.