Details of the Drug

General Information of Drug (ID: DM0O8WS)

Drug Name
US8987457, 198
Synonyms SCHEMBL16588183; CHEMBL3639908; BDBM152004; US8987457, 198
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 578.6
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C29H35FN8O4
IUPAC Name
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]pyridin-4-yl]-5-methylpiperidin-4-yl]carbamate
Canonical SMILES
C[C@H]1CN(C[C@H]([C@H]1NC(=O)OC)N)C2=C(C=NC=C2)NC(=O)C3=C(C=CC(=N3)C4=C(C=CC(=C4)C(=O)NC(C)C)F)N
InChI
InChI=1S/C29H35FN8O4/c1-15(2)34-27(39)17-5-6-19(30)18(11-17)22-8-7-20(31)26(35-22)28(40)36-23-12-33-10-9-24(23)38-13-16(3)25(21(32)14-38)37-29(41)42-4/h5-12,15-16,21,25H,13-14,31-32H2,1-4H3,(H,34,39)(H,36,40)(H,37,41)/t16-,21+,25-/m0/s1
InChIKey
FGLBTUNMAVXKMV-LMNXFLSBSA-N
Cross-matching ID
PubChem CID
91937649
TTD ID
D0NX6B

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.