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
ChEBI ID
CHEMBL3676259
TTD ID
D0ZC0E
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.