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Enbezotinib

CAT: 0127-BUP04300-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP04300-02Size:5 mg
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CAS Number
2359649-81-1
Purity
=98%
Smiles
[H][C@]12CCC[C@@]1([H])N1Cc3cc(F)cnc3O[C@@H](C)CNC(=O)c3cnn4cc(O2)c1nc34

Chemical Information

Enbezotinib

Enbezotinib is a small molecule drug. The usage of the INN stem '-tinib' in the name indicates that Enbezotinib is a tyrosine kinase inhibitor. Enbezotinib is under investigation in clinical trial NCT04161391 (Study of TPX-0046, A RET/SRC Inhibitor in Adult Subjects With Advanced Solid Tumors Harboring RET Fusions or Mutations). Enbezotinib has a monoisotopic molecular weight of 424.17 Da.

CAS Number2359649-81-1
PubChem CID146662764
IUPAC Name(3S,7R,17S)-12-fluoro-17-methyl-2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one
Molecular FormulaC21H21FN6O3
Molecular Weight424.4
XLogP1.8
Topological Polar Surface Area93.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count0
Heavy Atom Count31
Formal Charge0
Complexity702
SMILES
C[C@H]1CNC(=O)C2=C3N=C4C(=CN3N=C2)O[C@H]5CCC[C@H]5N4CC6=C(O1)N=CC(=C6)F
InChI
InChI=1S/C21H21FN6O3/c1-11-6-23-20(29)14-8-25-28-10-17-19(26-18(14)28)27(15-3-2-4-16(15)31-17)9-12-5-13(22)7-24-21(12)30-11/h5,7-8,10-11,15-16H,2-4,6,9H2,1H3,(H,23,29)/t11-,15+,16-/m0/s1
InChIKey
BYYQDEOVMILBQT-XZJROXQQSA-N
Chemical Structure
2D Structure
2D structure of Enbezotinib
CAS: 2359649-81-1
CID: 146662764
Formula: C21H21FN6O3
MW: 424.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight424.4
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count0
Exact Mass424.16591672
Monoisotopic Mass424.16591672
Topological Polar Surface Area93.9 Ų
Heavy Atom Count31
Formal Charge0
Complexity702
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA9002-5Enbezotinib
HY-148015-01Enbezotinib (enantiomer)

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