HS-131 is a near-infrared dye inhibitor of Hsp90 that can detect proto-oncogene-driven breast cancer and identify different molecular subtypes of human breast cancer.

Physicochemical Properties

Molecular Formula	C71H95N7O13S2
Molecular Weight	1318.68311715126
Exact Mass	1317.642
CAS #	2084850-40-6
PubChem CID	168013167
Appearance	Typically exists as solid at room temperature
LogP	6.7
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	38
Heavy Atom Count	93
Complexity	2710
Defined Atom Stereocenter Count	0
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 Key	UYNYHTXDTCBXTN-UHFFFAOYSA-N
InChi Code	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)
Chemical Name	4-[(2E)-2-[(2E,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
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

ln Vivo	After taking into account the tumorigenic potential of breast cancer cell lines in SCID mice, HS131 (10 nmol/mouse) was selected to label breast cancers with various molecular subtypes, such as MCF-7 and T-47D for luminal type, BT474M1 and KPL-4 for HER2+ subtype, and MDA-MB-231 and MDA-MB-468 for triple negative subtype[1]
Cell Assay	Immunofluorescence[1] Cell Types: Tumor cells. Tested Concentrations: 10 µM. Incubation Duration: 30 min. Experimental Results: Tissues/organs, including eyes, brain, heart, lung, liver, spleen, kidney, gut, urinary bladder and skin, were imaged ex vivo by the IVIS imager machine, an imaging modality that detects IR at 640 nm.
Animal Protocol	Animal/Disease Models: SCID-beige mice bearing human breast cancer xenografts of different molecular subtypes[1]. Doses: 10 nmol/mouse. Route of Administration: Injected intravenously (iv). Experimental Results: All breast cancer xenografts with different molecular subtypes demonstrated stronger nIR signals in tumor by intravenous (iv)administration of HS131 compared to HS152, and the retention of the nIR signals were detectable even at the 24 h time point in HS131 injected mice.
References	[1]. In Vivo Detection of HSP90 Identifies Breast Cancers with Aggressive Behavior. Clin Cancer Res. 2017 Dec 15;23(24):7531-7542.

Solubility Data

Solubility (In Vitro)

May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples

Solubility (In Vivo)

Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples. Injection Formulations (e.g. IP/IV/IM/SC) Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] *Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Injection Formulation 5: 2-Hydroxypropyl-β-cyclodextrin : Saline = 50 : 50 (i.e. 500 μL 2-Hydroxypropyl-β-cyclodextrin → 500 μL Saline) Injection Formulation 6: DMSO : PEG300 : castor oil : Saline = 5 : 10 : 20 : 65 (i.e. 50 μL DMSO → 100 μLPEG300 → 200 μL castor oil → 650 μL Saline) Injection Formulation 7: Ethanol : Cremophor : Saline = 10： 10 : 80 (i.e. 100 μL Ethanol → 100 μL Cremophor → 800 μL Saline) Injection Formulation 8: Dissolve in Cremophor/Ethanol (50 : 50), then diluted by Saline Injection Formulation 9: EtOH : Corn oil = 10 : 90 (i.e. 100 μL EtOH → 900 μL Corn oil) Injection Formulation 10: EtOH : PEG300：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL EtOH → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Oral Formulations Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). Oral Formulation 3: Dissolved in PEG400 Oral Formulation 4: Suspend in 0.2% Carboxymethyl cellulose Oral Formulation 5: Dissolve in 0.25% Tween 80 and 0.5% Carboxymethyl cellulose Oral Formulation 6: Mixing with food powders Note: Please be aware that the above formulations are for reference only. InvivoChem strongly recommends customers to read literature methods/protocols carefully before determining which formulation you should use for in vivo studies, as different compounds have different solubility properties and have to be formulated differently.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	0.7583 mL	3.7917 mL	7.5833 mL
	5 mM	0.1517 mL	0.7583 mL	1.5167 mL
	10 mM	0.0758 mL	0.3792 mL	0.7583 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.