PF-114

Ligand id: 9792

Name: PF-114

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 65.77
Molecular weight 532.22
XLogP 7.11
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-(2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethynyl)benzamide
Synonyms
compound 1 (Table 1) [WO2012173521] | PF114
Comments
PF-114 is a third generation BCR-ABL kinase inhibitor [2-3]. It was designed to target wild-type resistance mutations in BCR-ABL (including the T315I gatekeeper mutation) in order to overcome drug resistance in Philadelphia chromosome positive (Ph+) leukemias. The chemical strucure is claimed in patent WO2012173521 where it is the first compound listed in Table 1 of the patent [1]. Off-targets identified by kinase profile screening include ABL2/ARG, DDR1, DDR2, FMS, FRK/PTK5, LCK, LYN, LYNB, PDGFRα and RET which had <10% residual activity when exposed to 100 nM of inhibitor [3].
Database Links
GtoPdb PubChem SID 354702265
PubChem CID 71475839
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