Details of the Drug

General Information of Drug (ID: DMHK0F6)

Drug Name
NSC-106970
Synonyms
33429-83-3; Quercetin 3,4'-dimethyl ether; 5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4H-chromen-4-one; QUERCETIN-3,4'-DIMETHYL ETHER; NSC-106970; 5,7,3'-Trihydroxy-3,4'-dimethoxyflavone; CHEBI:70008; 3,4'-dimethoxy-5,7,3'-trihydroxyflavone; 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one; 5,7-Dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3-methoxy-chromen-4-one; 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-; NSC106970; 3-O-Methyltamarixetin; AC1NTGVE
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) 330.29
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C17H14O7
IUPAC Name
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
Canonical SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)O
InChI
InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3
InChIKey
ZSPZNFOLWQEVQJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5380905
ChEBI ID
CHEMBL309263
CAS Number
33429-83-3
TTD ID
D06JNW
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tubulin (TUB) TTML2WA NOUNIPROTAC Inhibitor [1]
Tubulin beta (TUBB) TTYFKSZ NOUNIPROTAC Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cyclin-dependent kinase inhibitor 1 (CDKN1A) OTQWHCZE CDN1A_HUMAN Gene/Protein Processing [2]
M-phase inducer phosphatase 3 (CDC25C) OTPQI71S MPIP3_HUMAN Post-Translational Modifications [2]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Tubulin (TUB) DTT NO-GeName 7.94E-02 0.35 0.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Structure-activity requirements for flavone cytotoxicity and binding to tubulin. J Med Chem. 1998 Jun 18;41(13):2333-8.
2 5,7,3'-Trihydroxy-3,4'-dimethoxyflavone inhibits the tubulin polymerization and activates the sphingomyelin pathway. Mol Carcinog. 2011 Feb;50(2):113-22. doi: 10.1002/mc.20693. Epub 2010 Dec 10.