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HS-131

CAT: 0931-T39491Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T39491Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2084850-40-6
Target
Others, HSP
Related Pathways
Cytoskeletal Signaling, Others, Metabolism
Bioactivity
HS-131, a near-infrared dye-conjugated Hsp90 inhibitor, effectively identifies oncogene-driven breast cancers across various molecular subtypes.
Smiles
Cc1nn(c2CC(C)(C)CC(=O)c12)-c1ccc(C(N)=O)c(NCCCOCCOCCOCCOCCOCCCNCc2ccc(cc2)\C(\C=C\C2=[N+](CCCCS([O-])(=O)=O)c3ccccc3C2(C)C)=C/C=C2/N(CCCCS(O)(=O)=O)c3ccccc3C2(C)C)c1 |c:55|
Molecular Formula
C71H95N7O13S2
Molecular Weight
1318.7
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-[(2E)-2-[(2Z,4E)-3-[4-[[3-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]-5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CAS Number2084850-40-6
PubChem CID155270687
IUPAC Name4-[(2E)-2-[(2Z,4E)-3-[4-[[3-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]-5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
Molecular FormulaC71H95N7O13S2
Molecular Weight1318.7
XLogP6.7
Topological Polar Surface Area283
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count17
Rotatable Bond Count38
Heavy Atom Count93
Formal Charge0
Complexity2710
SMILES
CC1=NN(C2=C1C(=O)CC(C2)(C)C)C3=CC(=C(C=C3)C(=O)N)NCCCOCCOCCOCCOCCOCCCNCC4=CC=C(C=C4)/C(=C\C=C\5/C(C6=CC=CC=C6N5CCCCS(=O)(=O)[O-])(C)C)/C=C/C7=[N+](C8=CC=CC=C8C7(C)C)CCCCS(=O)(=O)O
InChI
InChI=1S/C71H95N7O13S2/c1-52-67-63(49-69(2,3)50-64(67)79)78(75-52)56-28-29-57(68(72)80)60(48-56)74-33-17-37-88-39-41-90-43-45-91-44-42-89-40-38-87-36-16-32-73-51-53-22-24-54(25-23-53)55(26-30-65-70(4,5)58-18-8-10-20-61(58)76(65)34-12-14-46-92(81,82)83)27-31-66-71(6,7)59-19-9-11-21-62(59)77(66)35-13-15-47-93(84,85)86/h8-11,18-31,48,73H,12-17,32-47,49-51H2,1-7H3,(H4-,72,74,80,81,82,83,84,85,86)
InChIKey
UYNYHTXDTCBXTN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[(2E)-2-[(2Z,4E)-3-[4-[[3-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]-5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CAS: 2084850-40-6
CID: 155270687
Formula: C71H95N7O13S2
MW: 1318.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1318.7
XLogP36.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count17
Rotatable Bond Count38
Exact Mass1317.64292846
Monoisotopic Mass1317.64292846
Topological Polar Surface Area283 Ų
Heavy Atom Count93
Formal Charge0
Complexity2710
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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