Details of the Drug

General Information of Drug (ID: DMM5UT9)

Drug Name
NSC-622444
Synonyms
NSC622444; NSC-622444; CHEMBL116347; AC1Q3LXD; AC1L7GK5; SCHEMBL9755151; dichlorinated diacylmethane fragment; ZINC1616868; BDBM50048522; 5,3'-dicarboxy-4,4'-dihydrodiphenylmethane; 5,5''-methylenebis(3-chloro-2-hydroxybenzoic acid); 5,5'-Methylenebis(3-chloro-2-hydroxybenzoic acid); 3,3'-methanediylbis(5-chloro-6-hydroxybenzoic acid); 5-(3-carboxy-5-chloro-4-hydroxybenzyl)-3-chloro-2-hydroxybenzoic acid; 3',3-Dichloro-4',4-dimethoxy-5',5-bis(methoxycarbonyl)-1,1-diphenylmethane
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) 357.1
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C15H10Cl2O6
IUPAC Name
5-[(3-carboxy-5-chloro-4-hydroxyphenyl)methyl]-3-chloro-2-hydroxybenzoic acid
Canonical SMILES
C1=C(C=C(C(=C1C(=O)O)O)Cl)CC2=CC(=C(C(=C2)Cl)O)C(=O)O
InChI
InChI=1S/C15H10Cl2O6/c16-10-4-6(2-8(12(10)18)14(20)21)1-7-3-9(15(22)23)13(19)11(17)5-7/h2-5,18-19H,1H2,(H,20,21)(H,22,23)
InChIKey
BFCJNYJGIGUQJA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
360384
TTD ID
D01VNN

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.