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NWP-0476

CAT: 0013-GTR19230924-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19230924-02Size:50 mg
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Description
NWP-0476 is a research compound with enhanced specificity for BCL-xL over BCL-2. It is utilized in studies of relapsed T-ALL, where it has shown activity in inducing apoptosis in resistant cell lines in vitro and in relevant xenograft models in vivo.
CAS Number
2290611-26-4
Field of Research
Cell Biology
Smiles
O=[N+] (C (C=C1S (NC (C2=C (C=C (N3CCN (CC3) CC4=C (C5=CC=C (C=C5) Cl) CC (C) (CC4) C) C=C2) N6C7=C (OCCC6) NC8=NC=CC8=C7) =O) (=O) =O) =C (C=C1) NC[C@@H]9COCCO9) [O-]
Molecular Formula
C47H53ClN8O8S
Molecular Weight
925.49
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
CAS Number2290611-26-4
PubChem CID146663563
IUPAC Name4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
Molecular FormulaC47H53ClN8O8S
Molecular Weight925.5
XLogP7.7
Topological Polar Surface Area196
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count11
Heavy Atom Count65
Formal Charge0
Complexity1780
SMILES
CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(C=C5)NC[C@@H]6COCCO6)[N+](=O)[O-])N7CCCOC8=C7C=C9C=CNC9=N8)C
InChI
InChI=1S/C47H53ClN8O8S/c1-47(2)14-12-33(39(27-47)31-4-6-34(48)7-5-31)29-53-17-19-54(20-18-53)35-8-10-38(41(25-35)55-16-3-21-64-46-43(55)24-32-13-15-49-44(32)51-46)45(57)52-65(60,61)37-9-11-40(42(26-37)56(58)59)50-28-36-30-62-22-23-63-36/h4-11,13,15,24-26,36,50H,3,12,14,16-23,27-30H2,1-2H3,(H,49,51)(H,52,57)/t36-/m1/s1
InChIKey
AICNKYZLGPRISR-PSXMRANNSA-N
Chemical Structure
2D Structure
2D structure of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
CAS: 2290611-26-4
CID: 146663563
Formula: C47H53ClN8O8S
MW: 925.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight925.5
XLogP37.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count11
Exact Mass924.3395595
Monoisotopic Mass924.3395595
Topological Polar Surface Area196 Ų
Heavy Atom Count65
Formal Charge0
Complexity1780
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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