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Home Sulfos 4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-({3-nitro-4-[(oxan-4-ylmethyl)amino]benzene}sulfonyl)-2-{1H-pyrrolo[2,3-b]pyridin-5-yloxy}benzamide

4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-({3-nitro-4-[(oxan-4-ylmethyl)amino]benzene}sulfonyl)-2-{1H-pyrrolo[2,3-b]pyridin-5-yloxy}benzamide

CAS No.:
1257044-40-8
Catalog Number:
AG000OIU
Molecular Formula:
C45H50ClN7O7S
Molecular Weight:
868.4392
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
10mg
95%
In Stock USA
United States
$84
- +
25mg
95%
In Stock USA
United States
$95
- +
100mg
95%
In Stock USA
United States
$182
- +
Product Description
Catalog Number:
AG000OIU
Chemical Name:
4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-({3-nitro-4-[(oxan-4-ylmethyl)amino]benzene}sulfonyl)-2-{1H-pyrrolo[2,3-b]pyridin-5-yloxy}benzamide
CAS Number:
1257044-40-8
Molecular Formula:
C45H50ClN7O7S
Molecular Weight:
868.4392
MDL Number:
MFCD23160052
IUPAC Name:
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
InChI:
InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)
InChI Key:
LQBVNQSMGBZMKD-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)C1=C(CCC(C1)(C)C)CN1CCN(CC1)c1ccc(c(c1)Oc1cnc2c(c1)cc[nH]2)C(=O)NS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])NCC1CCOCC1
UNII:
N54AIC43PW
Properties
Complexity:
1640  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
867.318g/mol
Formal Charge:
0
Heavy Atom Count:
61  
Hydrogen Bond Acceptor Count:
11  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
868.447g/mol
Monoisotopic Mass:
867.318g/mol
Rotatable Bond Count:
12  
Topological Polar Surface Area:
183A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.2  
Literature
Title Journal
Venetoclax-Rituximab in Relapsed or Refractory Chronic Lymphocytic Leukemia. The New England journal of medicine 20180322
Bruton's tyrosine kinase inhibitors: first and second generation agents for patients with Chronic Lymphocytic Leukemia (CLL). Expert opinion on investigational drugs 20180101
Bcl-2 inhibitors reduce steroid-insensitive airway inflammation. The Journal of allergy and clinical immunology 20170801
Pharmacokinetics of Venetoclax, a Novel BCL-2 Inhibitor, in Patients With Relapsed or Refractory Chronic Lymphocytic Leukemia or Non-Hodgkin Lymphoma. Journal of clinical pharmacology 20170401
Evaluation of Rifampin's Transporter Inhibitory and CYP3A Inductive Effects on the Pharmacokinetics of Venetoclax, a BCL-2 Inhibitor: Results of a Single- and Multiple-Dose Study. Journal of clinical pharmacology 20161101
Genomics and drug profiling of fatal TCF3-HLF-positive acute lymphoblastic leukemia identifies recurrent mutation patterns and therapeutic options. Nature genetics 20150901
ABT-199 (venetoclax) and BCL-2 inhibitors in clinical development. Journal of hematology & oncology 20150101
ABT-199, a potent and selective BCL-2 inhibitor, achieves antitumor activity while sparing platelets. Nature medicine 20130201
Properties