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NSC-109555 ditosylate

CAT: 1410-M15549-01Size: 1 EachDry Ice: NoHazardous: No
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Description
A potent, selective, reversible, ATP-competitive Chk2 inhibitor with IC50 of 0.2 uM.
CAS Number
66748-43-4
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
752.86
Molecular Formula
C19H24N10O.2C7H8O3S
Notes
Research use only, not for human use.
Receptor
Chk

Chemical Information

NSC 109555 ditosylate
CAS Number66748-43-4
PubChem CID12449850
IUPAC Name1,3-bis[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea;bis(4-methylbenzenesulfonic acid)
Molecular FormulaC33H40N10O7S2
Molecular Weight752.9
Topological Polar Surface Area320
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count52
Formal Charge0
Complexity838
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.C/C(=N\N=C(N)N)/C1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)/C(=N/N=C(N)N)/C
InChI
InChI=1S/C19H24N10O.2C7H8O3S/c1-11(26-28-17(20)21)13-3-7-15(8-4-13)24-19(30)25-16-9-5-14(6-10-16)12(2)27-29-18(22)23;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-10H,1-2H3,(H4,20,21,28)(H4,22,23,29)(H2,24,25,30);2*2-5H,1H3,(H,8,9,10)/b26-11+,27-12+;;
InChIKey
DIQGNVANOSOABS-XMDRLFCYSA-N
Chemical Structure
2D Structure
2D structure of NSC 109555 ditosylate
CAS: 66748-43-4
CID: 12449850
Formula: C33H40N10O7S2
MW: 752.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight752.9
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass752.25228600
Monoisotopic Mass752.25228600
Topological Polar Surface Area320 Ų
Heavy Atom Count52
Formal Charge0
Complexity838
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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