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Asciminib hydrochloride

CAT: 0931-T63226-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T63226-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2119669-71-3
Target
Bcr-Abl
Related Pathways
Angiogenesis, Cytoskeletal Signaling, Tyrosine Kinase/Adaptors
Purity
0.9991
Bioactivity
Asciminib hydrochloride is described as a "STAMP inhibitor, " specifically targeting the ABL myristoyl pocket, Asciminib hydrochloride, marketed as Scemblix, are applied in research in Philadelphia chromosome-positive chronic myeloid leukemia (Ph+ CML) by binding to the allosteric site of wild-type ABL N-terminus, which is myristoylated, whereas the ABL fusion protein lacks this domain, enabling selective modulation of oncogenic signaling pathways and serving as a targeted therapeutic tool in hematologic cancer research.
Smiles
C(NC1=CC=C(OC(Cl)(F)F)C=C1)(=O)C2=CC(=C(N=C2)N3CC[C@@H](O)C3)C=4C=CNN4.Cl
Molecular Formula
C20H19Cl2F2N5O3
Molecular Weight
486.3
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Asciminib Hydrochloride

Asciminib Hydrochloride is the hydrochloride salt form of asciminib, an orally bioavailable, allosteric Bcr-Abl1 tyrosine kinase inhibitor, with antineoplastic activity. Upon administration, asciminib targets and binds to the myristoyl pocket of the Bcr-Abl1 fusion protein at a location that is distinct from the ATP-binding domain, thereby inhibiting the activity of both wild-type Bcr-Abl and certain mutation forms, including the T315I mutation. This binding results in the inhibition of Bcr-Abl1-mediated proliferation and enhanced apoptosis of Philadelphia chromosome-positive (Ph+) hematological malignancies. The Bcr-Abl1 fusion protein tyrosine kinase is an abnormal enzyme produced by leukemia cells that contain the Philadelphia chromosome.

CAS Number2119669-71-3
PubChem CID133082086
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide;hydrochloride
Molecular FormulaC20H19Cl2F2N5O3
Molecular Weight486.3
Topological Polar Surface Area103
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity626
SMILES
C1CN(C[C@@H]1O)C2=C(C=C(C=N2)C(=O)NC3=CC=C(C=C3)OC(F)(F)Cl)C4=CC=NN4.Cl
InChI
InChI=1S/C20H18ClF2N5O3.ClH/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28;/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30);1H/t14-;/m1./s1
InChIKey
HGCOOPLEWPBLOY-PFEQFJNWSA-N
Chemical Structure
2D Structure
2D structure of Asciminib Hydrochloride
CAS: 2119669-71-3
CID: 133082086
Formula: C20H19Cl2F2N5O3
MW: 486.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight486.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass485.0833012
Monoisotopic Mass485.0833012
Topological Polar Surface Area103 Ų
Heavy Atom Count32
Formal Charge0
Complexity626
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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