Details of the Drug

General Information of Drug (ID: DMXL3A5)

Drug Name
Flavopiridol analog 1
Synonyms PMID26161698-Compound-5
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 462.3
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C23H21Cl2NO5
IUPAC Name
2-[(E)-2-(2,6-dichlorophenyl)ethenyl]-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one
Canonical SMILES
CN1CCC(C(C1)O)C2=C(C=C(C3=C2OC(=CC3=O)/C=C/C4=C(C=CC=C4Cl)Cl)O)O
InChI
InChI=1S/C23H21Cl2NO5/c1-26-8-7-14(20(30)11-26)21-18(28)10-19(29)22-17(27)9-12(31-23(21)22)5-6-13-15(24)3-2-4-16(13)25/h2-6,9-10,14,20,28-30H,7-8,11H2,1H3/b6-5+
InChIKey
NFTJDXGFOUFNKG-AATRIKPKSA-N
Cross-matching ID
PubChem CID
86272549
TTD ID
D0P9WR

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cyclin-dependent kinase 2 (CDK2) TT7HF4W CDK2_HUMAN Inhibitor [1]
Cyclin-dependent kinase 9 (CDK9) TT1LVF2 CDK9_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Cyclin-dependent kinase 2 (CDK2) DTT CDK2 2.28E-06 0.12 0.19
Cyclin-dependent kinase 9 (CDK9) DTT CDK9 4.38E-01 -0.04 -0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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.