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NT-113

CAT: 1410-M39450-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1410-M39450-02Size:25 mg
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Description
NT113 is a pan-ERBB inhibitor with high brain penetrance. NT113 is active against GBM xenografts in which wild-type EGFR or EGFRvIII is highly expressed.
CAS Number
1398833-56-1
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
505.97
Molecular Formula
C27H25ClFN5O2
Notes
Research use only, not for human use.
Receptor
Other Targets

Chemical Information

rel-(E)-N-(7-(((1R,5S,6s)-3-oxabicyclo[3.1.0]hexan-6-yl)ethynyl)-4-((3-chloro-4-fluorophenyl)amino)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CAS Number1398833-56-1
PubChem CID60172363
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
Molecular FormulaC27H25ClFN5O2
Molecular Weight506.0
XLogP4
Topological Polar Surface Area79.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity880
SMILES
CN(C)C/C=C/C(=O)NC1=CC2=C(C=C1C#CC3[C@H]4[C@@H]3COC4)N=CN=C2NC5=CC(=C(C=C5)F)Cl
InChI
InChI=1S/C27H25ClFN5O2/c1-34(2)9-3-4-26(35)33-24-12-19-25(10-16(24)5-7-18-20-13-36-14-21(18)20)30-15-31-27(19)32-17-6-8-23(29)22(28)11-17/h3-4,6,8,10-12,15,18,20-21H,9,13-14H2,1-2H3,(H,33,35)(H,30,31,32)/b4-3+/t18?,20-,21+
InChIKey
NQSNDWQDQPMUOC-DWJJLMPSSA-N
Chemical Structure
2D Structure
2D structure of rel-(E)-N-(7-(((1R,5S,6s)-3-oxabicyclo[3.1.0]hexan-6-yl)ethynyl)-4-((3-chloro-4-fluorophenyl)amino)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CAS: 1398833-56-1
CID: 60172363
Formula: C27H25ClFN5O2
MW: 506.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight506.0
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass505.1680809
Monoisotopic Mass505.1680809
Topological Polar Surface Area79.4 Ų
Heavy Atom Count36
Formal Charge0
Complexity880
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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