Details of the Drug

General Information of Drug (ID: DM7SQKD)

Drug Name
US9682991, 7
Synonyms SCHEMBL2222299; BDBM161946; US9682991, 7
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 420.4
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C19H19F3N6O2
IUPAC Name
N-(cyclopropylmethyl)-10-methyl-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)NCC5CC5
InChI
InChI=1S/C19H19F3N6O2/c1-27-7-8-29-15-14(27)16(23-10-11-5-6-11)26-28-17(24-25-18(15)28)12-3-2-4-13(9-12)30-19(20,21)22/h2-4,9,11H,5-8,10H2,1H3,(H,23,26)
InChIKey
RTBZFULAXSZFTC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
53311131
TTD ID
D0EH6G

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.