Details of the Drug

General Information of Drug (ID: DMBIAQD)

Drug Name
US8829193, 2
Synonyms SCHEMBL2693373; CHEMBL3676259; BDBM131729; US8829193, 2
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 431.5
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C20H19F2N5O2S
IUPAC Name
N-[4-[(3R,4R)-3-amino-4-hydroxypiperidin-1-yl]pyridin-3-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
Canonical SMILES
C1CN(C[C@H]([C@@H]1O)N)C2=C(C=NC=C2)NC(=O)C3=CSC(=N3)C4=C(C=CC=C4F)F
InChI
InChI=1S/C20H19F2N5O2S/c21-11-2-1-3-12(22)18(11)20-26-15(10-30-20)19(29)25-14-8-24-6-4-16(14)27-7-5-17(28)13(23)9-27/h1-4,6,8,10,13,17,28H,5,7,9,23H2,(H,25,29)/t13-,17-/m1/s1
InChIKey
LQASHUDUJOBHMP-CXAGYDPISA-N
Cross-matching ID
PubChem CID
59455648
TTD ID
D0ZC0E

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 PIM kinase inhibitors and methods of their use. US8829193.