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MEK-IN-6 hydrate

CAT: 0931-T79048-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T79048-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2845153-35-5
Target
MEK
Related Pathways
MAPK
Bioactivity
MEK-IN-6 hydrate (compound 69), a MEK inhibitor, exhibits an IC50 value of 2 nM in A375 cells [1].
Smiles
N(C1=C2C(CCN(OCCO)C2=O)=CC(=O)N1C)C3=C(F)C=C(SC)C=C3.O
Molecular Formula
C18H22FN3O5S
Molecular Weight
411.45
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

MEK-IN-6 (hydrate)
CAS Number2845153-35-5
PubChem CID165386440
IUPAC Name8-(2-fluoro-4-methylsulfanylanilino)-2-(2-hydroxyethoxy)-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione;hydrate
Molecular FormulaC18H22FN3O5S
Molecular Weight411.4
Topological Polar Surface Area108
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity669
SMILES
CN1C(=O)C=C2CCN(C(=O)C2=C1NC3=C(C=C(C=C3)SC)F)OCCO.O
InChI
InChI=1S/C18H20FN3O4S.H2O/c1-21-15(24)9-11-5-6-22(26-8-7-23)18(25)16(11)17(21)20-14-4-3-12(27-2)10-13(14)19;/h3-4,9-10,20,23H,5-8H2,1-2H3;1H2
InChIKey
CDXHDFBWQJOMDO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of MEK-IN-6 (hydrate)
CAS: 2845153-35-5
CID: 165386440
Formula: C18H22FN3O5S
MW: 411.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight411.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass411.12642015
Monoisotopic Mass411.12642015
Topological Polar Surface Area108 Ų
Heavy Atom Count28
Formal Charge0
Complexity669
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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