Details of the Drug

General Information of Drug (ID: DMSMXK3)

Drug Name
Azaindole derivative 1
Synonyms PMID25656651-Compound-43
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 580.6
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C30H31F3N6O3
IUPAC Name
5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
Canonical SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)CNC4=CN=C5C(=C4)C=C(N5)C(=O)O
InChI
InChI=1S/C30H31F3N6O3/c1-18-3-6-23(12-22(18)15-34-24-11-21-14-26(29(41)42)37-27(21)35-16-24)36-28(40)19-4-5-20(25(13-19)30(31,32)33)17-39-9-7-38(2)8-10-39/h3-6,11-14,16,34H,7-10,15,17H2,1-2H3,(H,35,37)(H,36,40)(H,41,42)
InChIKey
DZMBOVWOPRYRNU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
90269487
TTD ID
D0X9VH

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.