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
CHEBI:70008
CAS Number
33429-83-3
TTD ID
D06JNW

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 1 (CDK1) OTW1SC2N CDK1_HUMAN Post-Translational Modifications [2]
Cyclin-dependent kinase inhibitor 1 (CDKN1A) OTQWHCZE CDN1A_HUMAN Gene/Protein Processing [2]
Forkhead box protein M1 (FOXM1) OT5887KR FOXM1_HUMAN Post-Translational Modifications [2]
G2/mitotic-specific cyclin-B1 (CCNB1) OT19S7E5 CCNB1_HUMAN Gene/Protein Processing [2]
M-phase inducer phosphatase 3 (CDC25C) OTPQI71S MPIP3_HUMAN Post-Translational Modifications [2]
Sphingomyelin phosphodiesterase (SMPD1) OTZSMA54 ASM_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.