Details of the Drug

General Information of Drug (ID: DMKQYMX)

Drug Name
NSC-137546
Synonyms NSC-137546; NSC137546; CHEMBL591202; AC1L5Y49; AKOS008984447; 2-[(2,6-dichlorobenzoyl)amino]pentanedioic acid
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) 320.12
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C12H11Cl2NO5
IUPAC Name
2-[(2,6-dichlorobenzoyl)amino]pentanedioic acid
Canonical SMILES
C1=CC(=C(C(=C1)Cl)C(=O)NC(CCC(=O)O)C(=O)O)Cl
InChI
InChI=1S/C12H11Cl2NO5/c13-6-2-1-3-7(14)10(6)11(18)15-8(12(19)20)4-5-9(16)17/h1-3,8H,4-5H2,(H,15,18)(H,16,17)(H,19,20)
InChIKey
DGMFARLQEAXXKN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
283188
TTD ID
D0I5JP

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.