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Asciminib

CAT: 0127-BUP12519-06Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP12519-06Size:500 mg
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CAS Number
1492952-76-7
Synonyms
ABL001
Purity
=95%
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

Chemical Information

Asciminib

Asciminib is a tyrosine kinase inhibitor (TKI) used in the treatment of chronic-phase Philadelphia chromosome-positive chronic myeloid leukemia (Ph+ CML). More specifically, it is an inhibitor of the ABL1 kinase activity of the BCR-ABL1 fusion protein which serves as a driver of CML proliferation in most patients with the disease. It has also shown benefit in Ph+ CML with the T315I mutation, which produces a mutant BCR-ABL1 which is typically treatment-resistant as compared to wild-type BCR-ABL1. Existing inhibitors of ABL compete at the ATP binding sites of these proteins and can be classified into those that target the active conformation of the kinase domain ([dasatinib], [bosutinib]) and those that target the inactive kinase domain ([imatinib], [nilotinib], [ponatinib]). Asciminib is unique in that it acts as an allosteric inhibitor, binding at the myristoyl pocket of the BCR-ABL1 protein and locking it into an inactive conformation. Asciminib received FDA approval on October 29, 2021 (Scemblix, Novartis AG).

CAS Number1492952-76-7
PubChem CID72165228
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
Molecular FormulaC20H18ClF2N5O3
Molecular Weight449.8
XLogP3
Topological Polar Surface Area103
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count31
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
InChI
InChI=1S/C20H18ClF2N5O3/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)/t14-/m1/s1
InChIKey
VOVZXURTCKPRDQ-CQSZACIVSA-N
Chemical Structure
2D Structure
2D structure of Asciminib
CAS: 1492952-76-7
CID: 72165228
Formula: C20H18ClF2N5O3
MW: 449.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight449.8
XLogP33
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass449.1066235
Monoisotopic Mass449.1066235
Topological Polar Surface Area103 Ų
Heavy Atom Count31
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 Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS133343Asciminib
GTR19217025-01Asciminib hydrochloride
S8555-100mgAsciminib (ABL001)
AR-A07169-01(S) -Asciminib
CS-O-59032Asciminib-d4

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