Details of the Drug

General Information of Drug (ID: DMTUA6E)

Drug Name
PMID25656651-Compound-42
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 498.5
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C27H29F3N4O2
IUPAC Name
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide
Canonical SMILES
CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)COC3=CC=C(C=C3)C4=CN=CC=C4)C(F)(F)F
InChI
InChI=1S/C27H29F3N4O2/c1-2-33-12-14-34(15-13-33)18-22-5-8-23(16-25(22)27(28,29)30)32-26(35)19-36-24-9-6-20(7-10-24)21-4-3-11-31-17-21/h3-11,16-17H,2,12-15,18-19H2,1H3,(H,32,35)
InChIKey
UXNUQVZRIJPJBL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
76071870
TTD ID
D0ZH4I

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
ABL T315I mutant (ABL T315I) TTZJTWA ABL1_HUMAN Inhibitor [1]
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.