Details of the Drug

General Information of Drug (ID: DMDR460)

Drug Name
NSC-158324
Synonyms
Acediasulfone; UNII-30YP2YHH8W; 80-03-5; 30YP2YHH8W; CHEMBL48396; N-[4-[(4-AMINOPHENYL)SULPHONYL]PHENYL]GLYCINE; 2-[4-(4-aminophenyl)sulfonylanilino]acetic acid; Acediasulfonum; N-(4-((4-Aminophenyl)sulphonyl)phenyl)glycine; NSC-158324; EINECS 201-243-7; AC1L25EF; ZINC862; SCHEMBL143660; CTK5E7379; DTXSID00229991; CHEBI:135300; BDBM50099670; AKOS027327086; DB08926; Glycine,N-[4-[(4-aminophenyl)sulfonyl]phenyl]-; {4-[(4-aminophenyl)sulfonyl]anilino}acetic acid; 2-(4-(4-aminophenylsulfonyl)phenylamino)acetic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 342.8
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 5
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 6
Chemical Identifiers
Formula
C14H15ClN2O4S
IUPAC Name
2-[4-(4-aminophenyl)sulfonylanilino]acetic acid;hydrochloride
Canonical SMILES
C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)NCC(=O)O.Cl
InChI
InChI=1S/C14H14N2O4S.ClH/c15-10-1-5-12(6-2-10)21(19,20)13-7-3-11(4-8-13)16-9-14(17)18;/h1-8,16H,9,15H2,(H,17,18);1H
InChIKey
NNALULAMJZHAQK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24193827
UNII
30YP2YHH8W
DrugBank ID
DB08926
TTD ID
D0W5SZ
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
DNA [cytosine-5]-methyltransferase (DNMT) TTHVCUP NOUNIPROTAC Inhibitor [1]
DNA [cytosine-5]-methyltransferase 3B (DNMT3B) TT6VZ78 DNM3B_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Novel and selective DNA methyltransferase inhibitors: Docking-based virtual screening and experimental evaluation. Bioorg Med Chem. 2010 Jan 15;18(2):822-9.