Details of the Drug

General Information of Drug (ID: DMKB7XV)

Drug Name
PMID25656651-Compound-28b
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 511.6
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C29H30FN7O
IUPAC Name
N-[3-fluoro-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
Canonical SMILES
CC1=C(C=C(C=C1F)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5
InChI
InChI=1S/C29H30FN7O/c1-20-25(30)16-24(17-27(20)35-29-32-11-9-26(34-29)23-4-3-10-31-18-23)33-28(38)22-7-5-21(6-8-22)19-37-14-12-36(2)13-15-37/h3-11,16-18H,12-15,19H2,1-2H3,(H,33,38)(H,32,34,35)
InChIKey
ZRPUCWORBBVKGL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
49872974
TTD ID
D0RT8M

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tyrosine-protein kinase ABL1 (ABL) TT3PJMV ABL1_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
Tyrosine-protein kinase ABL1 (ABL) DTT ABL1 6.28E-04 0.33 2.07
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Bcr-Abl tyrosine kinase inhibitors: a patent review.Expert Opin Ther Pat. 2015 Apr;25(4):397-412.