Details of the Drug

General Information of Drug (ID: DMVGQXK)

Drug Name
US9682991, 2
Synonyms SCHEMBL12498787; BDBM161938; US9682991, 2
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 463.5
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C21H24F3N7O2
IUPAC Name
10-methyl-N-(1-methylpiperidin-4-yl)-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
Canonical SMILES
CN1CCC(CC1)NC2=NN3C(=NN=C3C4=C2N(CCO4)C)C5=CC(=CC=C5)OC(F)(F)F
InChI
InChI=1S/C21H24F3N7O2/c1-29-8-6-14(7-9-29)25-18-16-17(32-11-10-30(16)2)20-27-26-19(31(20)28-18)13-4-3-5-15(12-13)33-21(22,23)24/h3-5,12,14H,6-11H2,1-2H3,(H,25,28)
InChIKey
OIOYUXMGVUEQPH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
53311212
TTD ID
D0V5JW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PIM-3 protein kinase (PIM3) TTCGOIN PIM3_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
PIM-3 protein kinase (PIM3) DTT PIM3 7.86E-06 0.78 3.44
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Tricyclic compounds for use as kinase inhibitors. US9682991.