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WEHI-539 hydrochloride

CAT: 0607-A8634-5.1Size: 10 mM (in 1mL DMSO)Dry Ice: NoHazardous: No
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CAT#:0607-A8634-5.1Size:10 mM (in 1mL DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Bcl-xL inhibitor,high affinity and selective
CAS Number
2070018-33-4
Product Name Alternative
(E)-5-(3-(4-(aminomethyl)phenoxy)propyl)-2-(8-(2-(benzo[d]thiazol-2-yl)hydrazono)-5,6,7,8-tetrahydronaphthalen-2-yl)thiazole-4-carboxylic acid
Field of Research
Apoptosis Bcl-xL
Purity
0.9915
Form
A solid
Solubility
≥28.55 mg/mL in DMSO; insoluble in H2O; insoluble in EtOH
Smiles
O=C(C1=C(C([H])([H])C([H])([H])C([H])([H])OC2=C([H])C([H])=C(C([H])([H])N([H])[H])C([H])=C2[H])SC(C3=C([H])C4=C(C([H])=C3[H])C([H])([H])C([H])([H])C([H])([H])/C4=N\N([H])C5=NC6=C([H])C([H])=C([H])C([H])=C6S5)=N1)O[H]
Molecular Formula
C31H30ClN5O3S2
Molecular Weight
620.18
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

WEHI-539 hydrochloride
CAS Number2070018-33-4
PubChem CID78357795
IUPAC Name5-[3-[4-(aminomethyl)phenoxy]propyl]-2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-thiazole-4-carboxylic acid;hydrochloride
Molecular FormulaC31H30ClN5O3S2
Molecular Weight620.2
Topological Polar Surface Area179
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count42
Formal Charge0
Complexity903
SMILES
C1CC2=C(C=C(C=C2)C3=NC(=C(S3)CCCOC4=CC=C(C=C4)CN)C(=O)O)/C(=N/NC5=NC6=CC=CC=C6S5)/C1.Cl
InChI
InChI=1S/C31H29N5O3S2.ClH/c32-18-19-10-14-22(15-11-19)39-16-4-9-27-28(30(37)38)34-29(40-27)21-13-12-20-5-3-7-24(23(20)17-21)35-36-31-33-25-6-1-2-8-26(25)41-31;/h1-2,6,8,10-15,17H,3-5,7,9,16,18,32H2,(H,33,36)(H,37,38);1H/b35-24+;
InChIKey
GJBYTVIQTMIXGA-DYICZVFTSA-N
Chemical Structure
2D Structure
2D structure of WEHI-539 hydrochloride
CAS: 2070018-33-4
CID: 78357795
Formula: C31H30ClN5O3S2
MW: 620.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight620.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass619.1478599
Monoisotopic Mass619.1478599
Topological Polar Surface Area179 Ų
Heavy Atom Count42
Formal Charge0
Complexity903
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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