Details of the Drug

General Information of Drug (ID: DMW437Z)

Drug Name
NSC-623548
Synonyms
2581-36-4; NSC-623548; NSC 408488; o-Cresotic acid, 5,5'-methylenedi-; 2,3-CRESOTIC ACID, 5,5'-METHYLENEDI-; UNII-S3D8KC88KC; 5,5'-Methylenedi-2,3-cresotic acid; NSC 623548; BRN 3433298; S3D8KC88KC; CHEMBL113835; 5,5'-Methylenedi-o-cresotic acid; NSC623548; NSC408488; 5,5'-Methylenebis(2-hydroxy-3-methylbenzoic acid); 2, 5,5'-methylenedi-; AC1L29YK; Oprea1_231968; 2-10-00-00398 (Beilstein Handbook Reference); SCHEMBL9755153; CTK4F6504; DTXSID90180466; o-Cresotic acid,5'-methylenedi-; MolPort-000-698-522; ZINC4028795; STL511095
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) 316.3
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C17H16O6
IUPAC Name
5-[(3-carboxy-4-hydroxy-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid
Canonical SMILES
CC1=CC(=CC(=C1O)C(=O)O)CC2=CC(=C(C(=C2)C)O)C(=O)O
InChI
InChI=1S/C17H16O6/c1-8-3-10(6-12(14(8)18)16(20)21)5-11-4-9(2)15(19)13(7-11)17(22)23/h3-4,6-7,18-19H,5H2,1-2H3,(H,20,21)(H,22,23)
InChIKey
UPLNCYRSCVJILM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
17413
ChEBI ID
CHEMBL113835
CAS Number
2581-36-4
TTD ID
D0LS2U
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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]
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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.