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KS106

CAT: 0931-T63081-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T63081-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2408477-50-7
Target
Dehydrogenase, Apoptosis
Related Pathways
Metabolism, Apoptosis
Purity
0.9931
Bioactivity
KS106 is a selective and potent ALDH inhibitor with antiproliferative and anticancer activity, inhibits ALDH1A1, ALDH2, and ALDH3A1 with IC50 of 334, 2137, and 360 nM, respectively.KS106 contributes to apoptosis, induces an increase in G2/M cell cycle arrest, and can be used to study melanoma and colon cancer.
Smiles
Br.NC(=N)SCc1ccc(CN2C(=O)C(=O)c3cc(ccc23)C(F)(F)F)cc1
Molecular Formula
C18H15BrF3N3O2S
Molecular Weight
474.3
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

[4-[[2,3-Dioxo-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]methyl carbamimidothioate;hydrobromide
CAS Number2408477-50-7
PubChem CID155235342
IUPAC Name[4-[[2,3-dioxo-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]methyl carbamimidothioate;hydrobromide
Molecular FormulaC18H15BrF3N3O2S
Molecular Weight474.3
Topological Polar Surface Area113
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity605
SMILES
C1=CC(=CC=C1CN2C3=C(C=C(C=C3)C(F)(F)F)C(=O)C2=O)CSC(=N)N.Br
InChI
InChI=1S/C18H14F3N3O2S.BrH/c19-18(20,21)12-5-6-14-13(7-12)15(25)16(26)24(14)8-10-1-3-11(4-2-10)9-27-17(22)23;/h1-7H,8-9H2,(H3,22,23);1H
InChIKey
AHVSKNDQJSDEMD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of [4-[[2,3-Dioxo-5-(trifluoromethyl)indol-1-yl]methyl]phenyl]methyl carbamimidothioate;hydrobromide
CAS: 2408477-50-7
CID: 155235342
Formula: C18H15BrF3N3O2S
MW: 474.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass473.00204
Monoisotopic Mass473.00204
Topological Polar Surface Area113 Ų
Heavy Atom Count28
Formal Charge0
Complexity605
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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