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Rigosertib-d6

CAT: 0926-SYA54259-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-SYA54259-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
592542-59-1
MDL Number
MFCD09038489
Smiles
COC1=C (C=C (C=C1) CS (=O) (=O) /C=C/C2=C (C=C (C=C2OC) OC) OC) NCC (=O) [O-].[Na+]
Molecular Formula
C21H19D6NO8S
Molecular Weight
457.53 g/mol
Controlled
No

Chemical Information

Rigosertib

Rigosertib is an N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine in which the double bond has E-configuration. It is a non-ATP-competitive inhibitor of PLK1 with an IC50 of 9 nM and exhibits anti-cancer properties. It has a role as an EC 2.7.11.21 (polo kinase) inhibitor, an antineoplastic agent, a microtubule-destabilising agent and an apoptosis inducer. It is a conjugate acid of a rigosertib(1-).

CAS Number592542-59-1
PubChem CID6918736
IUPAC Name2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetic acid
Molecular FormulaC21H25NO8S
Molecular Weight451.5
XLogP2.5
Topological Polar Surface Area129
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count31
Formal Charge0
Complexity678
SMILES
COC1=C(C=C(C=C1)CS(=O)(=O)/C=C/C2=C(C=C(C=C2OC)OC)OC)NCC(=O)O
InChI
InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+
InChIKey
OWBFCJROIKNMGD-BQYQJAHWSA-N
Chemical Structure
2D Structure
2D structure of Rigosertib
CAS: 592542-59-1
CID: 6918736
Formula: C21H25NO8S
MW: 451.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight451.5
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass451.13008793
Monoisotopic Mass451.13008793
Topological Polar Surface Area129 Ų
Heavy Atom Count31
Formal Charge0
Complexity678
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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