Details of the Drug

General Information of Drug (ID: DMXBYHV)

Drug Name
Azaindole derivative 2
Synonyms PMID25656651-Compound-44
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 482.5
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C25H21F3N4O3
IUPAC Name
methyl 5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
Canonical SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)CNC3=CN=C4C(=C3)C=C(N4)C(=O)OC
InChI
InChI=1S/C25H21F3N4O3/c1-14-6-7-19(31-23(33)15-4-3-5-18(8-15)25(26,27)28)10-17(14)12-29-20-9-16-11-21(24(34)35-2)32-22(16)30-13-20/h3-11,13,29H,12H2,1-2H3,(H,30,32)(H,31,33)
InChIKey
QERVGYYPIGRNLQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
76903081
TTD ID
D05TYI

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.