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JG-231

CAT: 0931-T70353-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T70353-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1627126-59-3
Target
Apoptosis, HSP
Related Pathways
Apoptosis, Metabolism, Cytoskeletal Signaling
Purity
0.9979
Bioactivity
JG-231 is a JG-98 analog with anticancer activity.JG-231 inhibits the MDA-MB-231 xenograft tumor model of triple-negative breast cancer (TNBC) .JG-231 inhibits the interaction of Hsp70-BAG3.JG-231 inhibits the MDA-MB-231 xenograft tumor model of triple-negative breast cancer (TNBC) . JG-231 inhibits MDA-MB-231 xenograft tumor model of triple negative breast cancer (TNBC) .
Smiles
CN1/C(/SC=2C1=CC=C(Cl)C2)=C/3\S/C(=C\C4=[N+](CC5=CC=C(Br)S5)C=CS4)/N(CC)C3=O.[Cl-]
Molecular Formula
C22H18BrCl2N3OS4
Molecular Weight
619.47
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-((5-Bromothiophen-2-yl)methyl)-2-((Z)-((E)-5-(6-chloro-3-methylbenzo[d]thiazol-2(3H)-ylidene)-3-ethyl-4-oxothiazolidin-2-ylidene)methyl)thiazol-3-ium chloride
CAS Number1627126-59-3
PubChem CID134817195
IUPAC Name(2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one chloride
Molecular FormulaC22H18BrCl2N3OS4
Molecular Weight619.5
Topological Polar Surface Area135
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity814
SMILES
CCN1/C(=C/C2=[N+](C=CS2)CC3=CC=C(S3)Br)/S/C(=C/4\N(C5=C(S4)C=C(C=C5)Cl)C)/C1=O.[Cl-]
InChI
InChI=1S/C22H18BrClN3OS4.ClH/c1-3-27-19(11-18-26(8-9-29-18)12-14-5-7-17(23)30-14)32-20(21(27)28)22-25(2)15-6-4-13(24)10-16(15)31-22;/h4-11H,3,12H2,1-2H3;1H/q+1;/p-1/b22-20+;
InChIKey
LFKCNIBJPYBMOM-QPNALZDCSA-M
Chemical Structure
2D Structure
2D structure of 3-((5-Bromothiophen-2-yl)methyl)-2-((Z)-((E)-5-(6-chloro-3-methylbenzo[d]thiazol-2(3H)-ylidene)-3-ethyl-4-oxothiazolidin-2-ylidene)methyl)thiazol-3-ium chloride
CAS: 1627126-59-3
CID: 134817195
Formula: C22H18BrCl2N3OS4
MW: 619.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight619.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass616.88931
Monoisotopic Mass616.88931
Topological Polar Surface Area135 Ų
Heavy Atom Count33
Formal Charge0
Complexity814
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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