asciminib

Ligand id: 8962

Name: asciminib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 103.37
Molecular weight 449.11
XLogP 3.45
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
International Nonproprietary Names
INN number INN
10267 asciminib
Synonyms
ABL-001 | ABL001 | Example 9 [1]
Database Links
CAS Registry No. 1492952-76-7 (source: WHO INN record)
GtoPdb PubChem SID 310264743
PubChem CID 72165228
RCSB PDB Ligand AY7
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Comments
ABL001 is a negative allosteric modulator of BCR-ABL1 [1], that induces an autoinhibitory conformation. The compound is the result of a structure-guided medicinal chemistry program targeting the vestigial myristoyl pocket of the ABL1 kinase. The structure of AB001 was disclosed at the American Society of Hematology's (ASH) 57th Annual Meeting and Exposition in Orlando, Florida (Dec., 2015)- see Abstract 1565.