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NecroX-5

CAT: 0931-T12204-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T12204-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1383718-29-3
Target
Calcium Channel
Related Pathways
Membrane transporter/Ion channel, Metabolism
Purity
0.99944
Bioactivity
NecroX-5, a derivative of NecroX, exhibits anti-inflammatory and anti-cancer activities. NecroX-5 reduces intracellular calcium concentration.
Smiles
CS(O)(=O)=O.CS(O)(=O)=O.O=S1(=O)CCN(Cc2cc(NCC3CCOCC3)c3[nH]c(cc3c2)-c2ccccc2)CC1
Molecular Formula
C27H39N3O9S3
Molecular Weight
645.81
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

NecroX-5
CAS Number1383718-29-3
PubChem CID71514788
IUPAC Name5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-(oxan-4-ylmethyl)-2-phenyl-1H-indol-7-amine;methanesulfonic acid
Molecular FormulaC27H39N3O9S3
Molecular Weight645.8
Topological Polar Surface Area208
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count42
Formal Charge0
Complexity778
SMILES
CS(=O)(=O)O.CS(=O)(=O)O.C1COCCC1CNC2=CC(=CC3=C2NC(=C3)C4=CC=CC=C4)CN5CCS(=O)(=O)CC5
InChI
InChI=1S/C25H31N3O3S.2CH4O3S/c29-32(30)12-8-28(9-13-32)18-20-14-22-16-23(21-4-2-1-3-5-21)27-25(22)24(15-20)26-17-19-6-10-31-11-7-19;2*1-5(2,3)4/h1-5,14-16,19,26-27H,6-13,17-18H2;2*1H3,(H,2,3,4)
InChIKey
ZWWWDIWEZYRVMB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of NecroX-5
CAS: 1383718-29-3
CID: 71514788
Formula: C27H39N3O9S3
MW: 645.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight645.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass645.18484335
Monoisotopic Mass645.18484335
Topological Polar Surface Area208 Ų
Heavy Atom Count42
Formal Charge0
Complexity778
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS5753567NecroX-5
561380NecroX-5 mesylate
A19633-100NecroX-5 100mg
A19633-5NecroX-5 5mg
A19633-2NecroX-5 2mg
M11590-01Necrox-5 methanesulfonate
A19633-50NecroX-5 50mg
A19633-1NecroX-5 1mg
A19633-25NecroX-5 25mg
A19633-10NecroX-5 10mg

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