Details of the Drug

General Information of Drug (ID: DM4MRP9)

Drug Name
US8987457, 117
Synonyms CHEMBL3639863; SCHEMBL16579588; BDBM151923; US8987457, 117
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 570.6
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C30H33F3N4O4
IUPAC Name
N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]pyridin-3-yl]-6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide
Canonical SMILES
C[C@H]1C[C@H](C[C@H]([C@@H]1OC)N)C2=C(C=NC=C2)NC(=O)C3=NC(=C(C=C3)F)C4=C(C=C(C=C4F)C5(CCOCC5)O)F
InChI
InChI=1S/C30H33F3N4O4/c1-16-11-17(12-23(34)28(16)40-2)19-5-8-35-15-25(19)37-29(38)24-4-3-20(31)27(36-24)26-21(32)13-18(14-22(26)33)30(39)6-9-41-10-7-30/h3-5,8,13-17,23,28,39H,6-7,9-12,34H2,1-2H3,(H,37,38)/t16-,17+,23+,28+/m0/s1
InChIKey
KRXHIAQHNCEJEE-XCPDJCNPSA-N
Cross-matching ID
PubChem CID
91937577
TTD ID
D0LK3O

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.