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
ChEBI ID
CHEMBL5788329
TTD ID
D0P9WR
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.