Details of the Drug

General Information of Drug (ID: DMQER8D)

Drug Name
Deschloroflavopiridol
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 368.4
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H22NO5+
IUPAC Name
5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-1-ium-4-yl)-2-phenylchromen-4-one
Canonical SMILES
C[NH+]1CCC(C(C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4)O)O
InChI
InChI=1S/C21H21NO5/c1-22-8-7-13(17(26)11-22)19-14(23)9-15(24)20-16(25)10-18(27-21(19)20)12-5-3-2-4-6-12/h2-6,9-10,13,17,23-24,26H,7-8,11H2,1H3/p+1
InChIKey
PGWURUYAKNYOPM-UHFFFAOYSA-O
Cross-matching ID
PubChem CID
102397231
TTD ID
D0CI3C

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cyclin-dependent kinase 6 (CDK6) TTO0FDJ CDK6_HUMAN Inhibitor [1]
Cyclin-dependent kinase 9 (CDK9) TT1LVF2 CDK9_HUMAN Binder [1]
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
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 Pharmacological inhibitors of cyclin-dependent kinases. Trends Pharmacol Sci. 2002 Sep;23(9):417-25.