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MTX-531

CAT: 0957-E4680-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0957-E4680-02Size:25 mg
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Description
MTX-531 (NSC827271) is a first-in-class, potent and selective inhibitor of EGFR and PI3Kα with an IC50 of 14.7 nM and 6.4 nM, respectively. It may play a role in treating Head and Neck Squamous Cell Carcinoma (HSNCC), squamous lung cancers, and certain EGFR/PI3K-driven triple-negative breast cancers.
CAS Number
2791417-66-6
Synonyms
NSC827271
Target
EGFR
Activity
Protein Tyrosine Kinase
Molecular Formula
C22H20ClN5O2S

Chemical Information

N-[(5P)-2-chloro-5-(4-{[(1R)-1-phenylethyl]amino}quinazolin-6-yl)pyridin-3-yl]methanesulfonamide
CAS Number2791417-66-6
PubChem CID164809124
IUPAC NameN-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
Molecular FormulaC22H20ClN5O2S
Molecular Weight453.9
XLogP4.2
Topological Polar Surface Area105
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity684
SMILES
C[C@H](C1=CC=CC=C1)NC2=NC=NC3=C2C=C(C=C3)C4=CC(=C(N=C4)Cl)NS(=O)(=O)C
InChI
InChI=1S/C22H20ClN5O2S/c1-14(15-6-4-3-5-7-15)27-22-18-10-16(8-9-19(18)25-13-26-22)17-11-20(21(23)24-12-17)28-31(2,29)30/h3-14,28H,1-2H3,(H,25,26,27)/t14-/m1/s1
InChIKey
LPJIZDSOUGHTNB-CQSZACIVSA-N
Chemical Structure
2D Structure
2D structure of N-[(5P)-2-chloro-5-(4-{[(1R)-1-phenylethyl]amino}quinazolin-6-yl)pyridin-3-yl]methanesulfonamide
CAS: 2791417-66-6
CID: 164809124
Formula: C22H20ClN5O2S
MW: 453.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight453.9
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass453.1026238
Monoisotopic Mass453.1026238
Topological Polar Surface Area105 Ų
Heavy Atom Count31
Formal Charge0
Complexity684
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

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