Details of the Drug

General Information of Drug (ID: DMJBTZG)

Drug Name
Pyrrolo[2,3-b]pyridine derivative 4
Synonyms PMID25656651-Compound-24
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 349.31
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C17H14F3N3O2
IUPAC Name
methyl 5-[[2-(trifluoromethyl)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
Canonical SMILES
COC(=O)C1=CC2=CC(=CN=C2N1)NCC3=CC=CC=C3C(F)(F)F
InChI
InChI=1S/C17H14F3N3O2/c1-25-16(24)14-7-11-6-12(9-22-15(11)23-14)21-8-10-4-2-3-5-13(10)17(18,19)20/h2-7,9,21H,8H2,1H3,(H,22,23)
InChIKey
MFAPLYWBOUSVJJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
89899422
ChEBI ID
CHEMBL3347453
TTD ID
D01LMW
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Fusion protein Bcr-Abl T315I mutant (Bcr-Abl T315I) TTIV39N BCR_HUMAN-ABL1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Bcr-Abl tyrosine kinase inhibitors: a patent review.Expert Opin Ther Pat. 2015 Apr;25(4):397-412.