Details of the Drug

General Information of Drug (ID: DMCRA2U)

Drug Name
PMID25656651-Compound-33a
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 579.7
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C29H31F2N7O2S
IUPAC Name
N-[5-(3,5-difluorophenyl)sulfanyl-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)SC5=CC(=CC(=C5)F)F)NC6CCOCC6
InChI
InChI=1S/C29H31F2N7O2S/c1-37-6-8-38(9-7-37)21-2-3-24(26(15-21)33-20-4-10-40-11-5-20)29(39)34-28-25-16-23(17-32-27(25)35-36-28)41-22-13-18(30)12-19(31)14-22/h2-3,12-17,20,33H,4-11H2,1H3,(H2,32,34,35,36,39)
InChIKey
DNSGDBHRFQIANM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
57521300
TTD ID
D0TX1S

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.