Details of the Drug

General Information of Drug (ID: DMAGNEH)

Drug Name
US8987457, 15
Synonyms
CHEMBL3639862; SCHEMBL15588795; XQMOXTIXSKOQJT-LCNIEQOASA-N; BDBM151821; US8987457, 15; N-(4-((1R,3R,4S,5S)-3-amino-4-(2-hydroxyethylsulfonyl)-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 548.6
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C26H27F3N4O4S
IUPAC Name
N-[4-[(1R,3R,4S,5S)-3-amino-4-(2-hydroxyethylsulfonyl)-5-methylcyclohexyl]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
Canonical SMILES
C[C@H]1C[C@H](C[C@H]([C@H]1S(=O)(=O)CCO)N)C2=C(C=NC=C2)NC(=O)C3=NC(=C(C=C3)F)C4=C(C=CC=C4F)F
InChI
InChI=1S/C26H27F3N4O4S/c1-14-11-15(12-20(30)25(14)38(36,37)10-9-34)16-7-8-31-13-22(16)33-26(35)21-6-5-19(29)24(32-21)23-17(27)3-2-4-18(23)28/h2-8,13-15,20,25,34H,9-12,30H2,1H3,(H,33,35)/t14-,15+,20+,25-/m0/s1
InChIKey
XQMOXTIXSKOQJT-LCNIEQOASA-N
Cross-matching ID
PubChem CID
90055863
TTD ID
D0WU1C

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 Ring-substituted N-pyridinyl amides as kinase inhibitors. US8987457.