Details of the Drug

General Information of Drug (ID: DMGTIP6)

Drug Name
US9682991, 23
Synonyms SCHEMBL2177395; BDBM161974; US9682991, 23
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 450.4
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C20H21F3N6O3
IUPAC Name
10-methyl-N-(oxan-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
CN1CCOC2=C1C(=NN3C2=NN=C3C4=CC(=CC=C4)OC(F)(F)F)NC5CCOCC5
InChI
InChI=1S/C20H21F3N6O3/c1-28-7-10-31-16-15(28)17(24-13-5-8-30-9-6-13)27-29-18(25-26-19(16)29)12-3-2-4-14(11-12)32-20(21,22)23/h2-4,11,13H,5-10H2,1H3,(H,24,27)
InChIKey
DKFWOQOORFAKNT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
53252518
TTD ID
D00HBJ

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.