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

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.