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NVP-BEP800 500mg

CAT: 0628-A10660-500Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0628-A10660-500Size:500 mg
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CAS Number
847559-80-2

Chemical Information

2-amino-4-(2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl)-N-ethylthieno(2,3-d)pyrimidine-6-carboxamide

Hsp90 Inhibitor NVP-BEP800 is an orally bioavailable inhibitor of heat shock protein 90 (Hsp90), with potential antineoplastic activity. Upon oral administration, Hsp90 inhibitor NVP-BEP800 specifically binds to the NH(2)-terminal ATP-binding pocket of Hsp90 and specifically blocks Hsp90, which inhibits its chaperone function and promotes the proteasomal degradation of oncogenic signaling proteins involved in tumor cell proliferation and survival, including ErbB2, B-Raf(V600E), Raf-1, and Akt. This prevents oncogenic pathway signaling mediated by these proteins and leads to the inhibition of tumor cell proliferation. Hsp90, a chaperone complex protein upregulated in a variety of tumor cell types, regulates the folding and degradation of many oncogenic signaling proteins.

CAS Number847559-80-2
PubChem CID25210273
IUPAC Name2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
Molecular FormulaC21H23Cl2N5O2S
Molecular Weight480.4
XLogP4.6
Topological Polar Surface Area122
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity614
SMILES
CCNC(=O)C1=CC2=C(N=C(N=C2S1)N)C3=CC(=C(C=C3Cl)Cl)OCCN4CCCC4
InChI
InChI=1S/C21H23Cl2N5O2S/c1-2-25-19(29)17-10-13-18(26-21(24)27-20(13)31-17)12-9-16(15(23)11-14(12)22)30-8-7-28-5-3-4-6-28/h9-11H,2-8H2,1H3,(H,25,29)(H2,24,26,27)
InChIKey
WJUNQSYQHHIVFX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-amino-4-(2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl)-N-ethylthieno(2,3-d)pyrimidine-6-carboxamide
CAS: 847559-80-2
CID: 25210273
Formula: C21H23Cl2N5O2S
MW: 480.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight480.4
XLogP34.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass479.0949516
Monoisotopic Mass479.0949516
Topological Polar Surface Area122 Ų
Heavy Atom Count31
Formal Charge0
Complexity614
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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