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
ChEBI ID
CHEMBL5911409
TTD ID
D0V5JW
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
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.