Details of the Drug

General Information of Drug (ID: DMTE8QO)

Drug Name
US8592455, 90
Synonyms SCHEMBL9608645; CHEMBL3639508; BDBM106890; US8592455, 90
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 423.6
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C24H33N5O2
IUPAC Name
3-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]pyridin-3-yl]-6-cyclohexylpyridine-2-carboxamide
Canonical SMILES
C[C@H]1C[C@H](C[C@H]([C@@H]1O)N)C2=C(C=NC=C2)NC(=O)C3=C(C=CC(=N3)C4CCCCC4)N
InChI
InChI=1S/C24H33N5O2/c1-14-11-16(12-19(26)23(14)30)17-9-10-27-13-21(17)29-24(31)22-18(25)7-8-20(28-22)15-5-3-2-4-6-15/h7-10,13-16,19,23,30H,2-6,11-12,25-26H2,1H3,(H,29,31)/t14-,16+,19+,23+/m0/s1
InChIKey
JMHGWOVBMIFUIZ-CBAWVIOQSA-N
Cross-matching ID
PubChem CID
46179670
TTD ID
D0X0BB

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 Kinase inhibitors and methods of their use. US8592455.