Details of the Drug

General Information of Drug (ID: DM06LDV)

Drug Name
PMID25656651-Compound-28a
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 593.6
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C31H31F4N7O
IUPAC Name
4-[(4-ethylpiperazin-1-yl)methyl]-N-[3-fluoro-4-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
Canonical SMILES
CCN1CCN(CC1)CC2=C(C=C(C=C2)C(=O)NC3=CC(=C(C(=C3)F)C)NC4=NC=CC(=N4)C5=CN=CC=C5)C(F)(F)F
InChI
InChI=1S/C31H31F4N7O/c1-3-41-11-13-42(14-12-41)19-23-7-6-21(15-25(23)31(33,34)35)29(43)38-24-16-26(32)20(2)28(17-24)40-30-37-10-8-27(39-30)22-5-4-9-36-18-22/h4-10,15-18H,3,11-14,19H2,1-2H3,(H,38,43)(H,37,39,40)
InChIKey
CQBGILGFZXYQMT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
49872881
TTD ID
D0X0VH

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.