Details of the Drug

General Information of Drug (ID: DM6A9UR)

Drug Name
Flavonoid derivative 7
Synonyms PMID26161698-Compound-6
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 448.4
Topological Polar Surface Area (xlogp) 0.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C21H20O11
IUPAC Name
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
Canonical SMILES
CC1C(C(C(C(O1)OC2=C(C=C(C3=C2OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)O)O)O
InChI
InChI=1S/C21H20O11/c1-7-13(25)15(27)17(29)21(30-7)32-19-11(24)6-10(23)12-14(26)16(28)18(31-20(12)19)8-2-4-9(22)5-3-8/h2-7,13,15,17,21-25,27-29H,1H3
InChIKey
PJZKCQPCHMMPJZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
74978523
TTD ID
D0KP8N

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cyclin-dependent kinase 5 (CDK5) TTL4Q97 CDK5_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Cyclin-dependent kinase inhibitors for cancer therapy: a patent review (2009 - 2014).Expert Opin Ther Pat. 2015;25(9):953-70.
2 1-Azakenpaullone is a selective inhibitor of glycogen synthase kinase-3 beta. Bioorg Med Chem Lett. 2004 Jan 19;14(2):413-6.
3 Pharmacological inhibitors of cyclin-dependent kinases. Trends Pharmacol Sci. 2002 Sep;23(9):417-25.
4 Aloisines, a new family of CDK/GSK-3 inhibitors. SAR study, crystal structure in complex with CDK2, enzyme selectivity, and cellular effects. J Med Chem. 2003 Jan 16;46(2):222-36.