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Ro 31-8220 Mesylate

CAT: 0607-B2192-5.1Size: 10 mM (in 1mL DMSO)Dry Ice: NoHazardous: No
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CAT#:0607-B2192-5.1Size: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
Pan-PKC inhibitor
CAS Number
138489-18-6
Product Name Alternative
methanesulfonic acid;3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate
Purity
0.9852
Form
A solid
Solubility
≥27.7 mg/mL in DMSO; insoluble in EtOH; ≥22.6 mg/mL in H2O
Smiles
CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCCSC(=N)N.CS(=O)(=O)O
Molecular Formula
C25H23N5O2S·CH4O3S
Molecular Weight
553.65
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

3-(3-(4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)-1H-indol-1-yl)propyl carbamimidothioate methanesulfonate
CAS Number138489-18-6
PubChem CID11628205
IUPAC Namemethanesulfonic acid;3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate
Molecular FormulaC26H27N5O5S2
Molecular Weight553.7
Topological Polar Surface Area194
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity937
SMILES
CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCCSC(=N)N.CS(=O)(=O)O
InChI
InChI=1S/C25H23N5O2S.CH4O3S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20;1-5(2,3)4/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32);1H3,(H,2,3,4)
InChIKey
SAWVGDJBSPLRRB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(3-(4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)-1H-indol-1-yl)propyl carbamimidothioate methanesulfonate
CAS: 138489-18-6
CID: 11628205
Formula: C26H27N5O5S2
MW: 553.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight553.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass553.14536133
Monoisotopic Mass553.14536133
Topological Polar Surface Area194 Ų
Heavy Atom Count38
Formal Charge0
Complexity937
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
2002/10Ro 31-8220 mesylate
HY-13866-01Ro 31-8220 (mesylate)
HY-13866R-01Ro 31-8220 (mesylate) (Standard)
A13514-25Ro 31-8220 mesylate 25mg
464782Ro 31-8220 Mesylate-d3
A13514-2Ro 31-8220 mesylate 2mg
A13514-1Ro 31-8220 mesylate 1mg
A13514-50Ro 31-8220 mesylate 50mg
A13514-5Ro 31-8220 mesylate 5mg
A13514-100Ro 31-8220 mesylate 100mg

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