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Nvp-bep800

CAS No.:
847559-80-2
Catalog Number:
AG004RW2
Molecular Formula:
C21H23Cl2N5O2S
Molecular Weight:
480.4106
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
≥98%
1 week
United States
$144
- +
5mg
99%
1 week
United States
$196
- +
10mg
99%
1 week
United States
$307
- +
50mg
99%
1 week
United States
$835
- +
100mg
99%
1 week
United States
$1390
- +
Product Description
Catalog Number:
AG004RW2
Chemical Name:
Nvp-bep800
CAS Number:
847559-80-2
Molecular Formula:
C21H23Cl2N5O2S
Molecular Weight:
480.4106
MDL Number:
MFCD18251568
IUPAC Name:
2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
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)
InChI Key:
WJUNQSYQHHIVFX-UHFFFAOYSA-N
SMILES:
CCNC(=O)c1sc2c(c1)c(nc(n2)N)c1cc(OCCN2CCCC2)c(cc1Cl)Cl
Properties
Complexity:
614  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
479.095g/mol
Formal Charge:
0
Heavy Atom Count:
31  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
480.408g/mol
Monoisotopic Mass:
479.095g/mol
Rotatable Bond Count:
7  
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6  
Literature
Title Journal
Targeting conserved water molecules: design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization. Bioorganic & medicinal chemistry 20121115
Novel HSP90 inhibitors, NVP-AUY922 and NVP-BEP800, radiosensitise tumour cells through cell-cycle impairment, increased DNA damage and repair protraction. British journal of cancer 20100525
Preclinical antitumor activity of the orally available heat shock protein 90 inhibitor NVP-BEP800. Molecular cancer therapeutics 20100401
Combining hit identification strategies: fragment-based and in silico approaches to orally active 2-aminothieno[2,3-d]pyrimidine inhibitors of the Hsp90 molecular chaperone. Journal of medicinal chemistry 20090813
Properties