Details of the Drug

General Information of Drug (ID: DMJ76RC)

Drug Name
US9580418, Example 11
Synonyms
N-{4-[(3R,4R,5S)-3-Amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl}-7-(tetrahydro-2H-pyran-4-yl)quinoline-2-carboxamide; SCHEMBL17420248; ZCIAXCLJCAUHGJ-CQSIOLINSA-N; US9580418, Example 11; BDBM291190
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 461.6
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C26H31N5O3
IUPAC Name
N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl]-7-(oxan-4-yl)quinoline-2-carboxamide
Canonical SMILES
C[C@H]1CN(C[C@H]([C@@H]1O)N)C2=C(C=NC=C2)NC(=O)C3=NC4=C(C=CC(=C4)C5CCOCC5)C=C3
InChI
InChI=1S/C26H31N5O3/c1-16-14-31(15-20(27)25(16)32)24-6-9-28-13-23(24)30-26(33)21-5-4-18-2-3-19(12-22(18)29-21)17-7-10-34-11-8-17/h2-6,9,12-13,16-17,20,25,32H,7-8,10-11,14-15,27H2,1H3,(H,30,33)/t16-,20+,25+/m0/s1
InChIKey
ZCIAXCLJCAUHGJ-CQSIOLINSA-N
Cross-matching ID
PubChem CID
118646830
TTD ID
D0QU7N

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 Bicyclic aromatic carboxamide compounds useful as Pim kinase inhibitors. US9580418.