Details of the Drug

General Information of Drug (ID: DMU8ZI3)

Drug Name
PMID25656651-Compound-33b
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 561.6
Logarithm of the Partition Coefficient (xlogp) 5
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C30H33F2N7O2
IUPAC Name
N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
Canonical SMILES
CN1CCN(CC1)C2=CC(=C(C=C2)C(=O)NC3=C4C=C(C=NC4=NN3)CC5=CC(=CC(=C5)F)F)NC6CCOCC6
InChI
InChI=1S/C30H33F2N7O2/c1-38-6-8-39(9-7-38)24-2-3-25(27(17-24)34-23-4-10-41-11-5-23)30(40)35-29-26-15-20(18-33-28(26)36-37-29)12-19-13-21(31)16-22(32)14-19/h2-3,13-18,23,34H,4-12H2,1H3,(H2,33,35,36,37,40)
InChIKey
HHXDZBJLUOYVEU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
60143177
TTD ID
D0JD9Z

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.