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BLU-945

CAT: 0013-GTR19184346-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19184346-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
BLU-945 is a selective, oral EGFR tyrosine kinase inhibitor designed to target resistant mutations like L858R/T790M/C797S. It is a research tool for studying non-small cell lung cancer (NSCLC), demonstrating activity in both in vitro cell line models and in vivo studies.
CAS Number
2660250-10-0
Product Name Alternative
EGFR, BLU945, BLU-945, BLU 945
Field of Research
Cardiovascular Research, Signal Transduction
Purity
99.11% (May vary between batches)
Solubility
DMSO:250 mg/mL (449.07 mM)
Smiles
CO[C@@H]1CCN (C[C@@H]1F) c1nccc (Nc2cc3c (ccc (N4C[C@H] (CS (C) (=O) =O) [C@H]4C) c3cn2) C (C) C) n1
Molecular Formula
C28H37FN6O3S
Molecular Weight
556.7
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Tigozertinib

Tigozertinib (BLU-945) is currently under investigation in clinical trial NCT04862780 (Phase 1/​2 Study Targeting EGFR Resistance Mechanisms in NSCLC) for the treatment of NSCLC.

CAS Number2660250-10-0
PubChem CID156538665
IUPAC NameN-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
Molecular FormulaC28H37FN6O3S
Molecular Weight556.7
XLogP4.6
Topological Polar Surface Area109
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count39
Formal Charge0
Complexity921
SMILES
C[C@@H]1[C@H](CN1C2=C3C=NC(=CC3=C(C=C2)C(C)C)NC4=NC(=NC=C4)N5CC[C@H]([C@H](C5)F)OC)CS(=O)(=O)C
InChI
InChI=1S/C28H37FN6O3S/c1-17(2)20-6-7-24(35-14-19(18(35)3)16-39(5,36)37)22-13-31-27(12-21(20)22)32-26-8-10-30-28(33-26)34-11-9-25(38-4)23(29)15-34/h6-8,10,12-13,17-19,23,25H,9,11,14-16H2,1-5H3,(H,30,31,32,33)/t18-,19-,23+,25-/m1/s1
InChIKey
LIMFPAAAIVQRRD-BCGVJQADSA-N
Chemical Structure
2D Structure
2D structure of Tigozertinib
CAS: 2660250-10-0
CID: 156538665
Formula: C28H37FN6O3S
MW: 556.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight556.7
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass556.26318840
Monoisotopic Mass556.26318840
Topological Polar Surface Area109 Ų
Heavy Atom Count39
Formal Charge0
Complexity921
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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