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AV-412

CAT: 0127-BUP02391-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP02391-02Size:5 mg
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CAS Number
451493-31-5
Synonyms
MP412
Purity
=98%
Smiles
Cc1ccc(cc1)S(O)(=O)=O.Cc1ccc(cc1)S(O)(=O)=O.CN1CCN(CC1)C(C)(C)C#Cc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=C

Chemical Information

AV-412

EGFR/HER2 Inhibitor AV-412 is a second-generation, orally bioavailable dual kinase inhibitor with potential antineoplastic activity. EGFR/HER2 inhibitor AV-412 binds to and inhibits the epidermal growth factor receptor (EGFR) and the human epidermal growth factor receptor 2 (HER2), which may result in the inhibition of tumor growth and angiogenesis, and tumor regression in EGFR/HER2-expressing tumors. This agent may be active against EGFR/HER2-expressing tumor cells that are resistant to first-generation kinase inhibitors. EGFR and HER2 are receptor tyrosine kinases that play major roles in tumor cell proliferation and tumor vascularization.

CAS Number451493-31-5
PubChem CID11700696
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]prop-2-enamide;bis(4-methylbenzenesulfonic acid)
Molecular FormulaC41H44ClFN6O7S2
Molecular Weight851.4
Topological Polar Surface Area199
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Heavy Atom Count58
Formal Charge0
Complexity1060
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)(C#CC1=CC2=C(C=C1NC(=O)C=C)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)N4CCN(CC4)C
InChI
InChI=1S/C27H28ClFN6O.2C7H8O3S/c1-5-25(36)33-23-16-20-24(30-17-31-26(20)32-19-6-7-22(29)21(28)15-19)14-18(23)8-9-27(2,3)35-12-10-34(4)11-13-35;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-7,14-17H,1,10-13H2,2-4H3,(H,33,36)(H,30,31,32);2*2-5H,1H3,(H,8,9,10)
InChIKey
GTWJVFFZCKODEV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of AV-412
CAS: 451493-31-5
CID: 11700696
Formula: C41H44ClFN6O7S2
MW: 851.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight851.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Exact Mass850.2385460
Monoisotopic Mass850.2385460
Topological Polar Surface Area199 Ų
Heavy Atom Count58
Formal Charge0
Complexity1060
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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MBS131448AV-412
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A11028-10AV-412 10mg
A11028-2AV-412 2mg
A11028-100AV-412 100mg
A11028-5AV-412 5mg
A11028-50AV-412 50mg
A11028-1AV-412 1mg
A11028-25AV-412 25mg

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