Details of the Drug

General Information of Drug (ID: DM7XQUT)

Drug Name
PMID25656651-Compound-46
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 605.6
Logarithm of the Partition Coefficient (xlogp) 5.8
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C31H24F5N7O
IUPAC Name
N-[3-[4-(3,3-difluorocyclobutyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
Canonical SMILES
CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C4CC(C4)(F)F)NC5=NC=CC(=N5)C6=CN=CC=C6
InChI
InChI=1S/C31H24F5N7O/c1-18-4-5-19(9-26(18)42-29-38-8-6-25(41-29)20-3-2-7-37-15-20)28(44)40-23-10-22(31(34,35)36)11-24(12-23)43-16-27(39-17-43)21-13-30(32,33)14-21/h2-12,15-17,21H,13-14H2,1H3,(H,40,44)(H,38,41,42)
InChIKey
FHMNIXSTLJZGDP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
76286469
TTD ID
D0Y0PE

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.