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]
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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
CAS Number: 284464-83-1
TTD ID: D0XB3U

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 Interaction Atlas (MIA)

MIA Detail

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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

Molecular Expression Atlas (MEA)

MEA Detail

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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.