Details of the Drug

General Information of Drug (ID: DME3JMH)

Drug Name
PMID21742770C1
Synonyms GTPL8190; BDBM50400690
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) 444.5
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C25H28N6O2
IUPAC Name
N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methoxyphenyl)pyrazolo[3,4-b]pyridin-6-amine
Canonical SMILES
CN1CCN(CC1)C2=C(C=C(C=C2)NC3=NC4=C(C=C3)C=NN4C5=CC=C(C=C5)OC)OC
InChI
InChI=1S/C25H28N6O2/c1-29-12-14-30(15-13-29)22-10-5-19(16-23(22)33-3)27-24-11-4-18-17-26-31(25(18)28-24)20-6-8-21(32-2)9-7-20/h4-11,16-17H,12-15H2,1-3H3,(H,27,28)
InChIKey
LZQFMCFJCXQTTG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71452170
TTD ID
D01TDV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aurora B messenger RNA (AURKB mRNA) TT9RTBL AURKB_HUMAN Inhibitor [2]
Fungal Protein kinase A (Fung ypkA) TTYVI76 Q56921_YEREN Inhibitor [2]
Serine/threonine-protein kinase 33 (STK33) TTP34DQ STK33_HUMAN Inhibitor [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
Aurora B messenger RNA (AURKB mRNA) DTT AURKB 3.85E-05 0.2 0.86
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 STK33 kinase activity is nonessential in KRAS-dependent cancer cells. Cancer Res. 2011 Sep 1;71(17):5818-26.
2 A Potent and Selective Quinoxalinone-Based STK33 Inhibitor Does Not Show Synthetic Lethality in KRAS-Dependent Cells. ACS Med Chem Lett. 2012 Dec 13;3(12):1034-1038.