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Anticancer agent 142

CAT: 0013-GTR19230211-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19230211-01Size:1 mg
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Description
Compound 142 (also known as Compound 235) is a potent and selective inhibitor of PTPN, a phosphatase implicated in oncogenic signaling. It is a valuable research tool for investigating cancer biology, demonstrating utility in both in vitro cellular assays and in vivo tumor model studies.
CAS Number
2948338-60-9
Field of Research
Metabolism Research
Smiles
O (CCCS (N) (=O) =O) C1=C2C (C (Br) =C (C (P (=O) (O) O) (F) F) S2) =CC (C (N) =O) =C1
Molecular Formula
C13H14BrF2N2O7PS2
Molecular Weight
523.26
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Anticancer agent 142
CAS Number2948338-60-9
PubChem CID168476189
IUPAC Name[[3-bromo-5-carbamoyl-7-(3-sulfamoylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
Molecular FormulaC13H14BrF2N2O7PS2
Molecular Weight523.3
XLogP0.3
Topological Polar Surface Area207
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count28
Formal Charge0
Complexity748
SMILES
C1=C(C=C(C2=C1C(=C(S2)C(F)(F)P(=O)(O)O)Br)OCCCS(=O)(=O)N)C(=O)N
InChI
InChI=1S/C13H14BrF2N2O7PS2/c14-9-7-4-6(12(17)19)5-8(25-2-1-3-28(18,23)24)10(7)27-11(9)13(15,16)26(20,21)22/h4-5H,1-3H2,(H2,17,19)(H2,18,23,24)(H2,20,21,22)
InChIKey
PWHDUPBMMZXPOG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Anticancer agent 142
CAS: 2948338-60-9
CID: 168476189
Formula: C13H14BrF2N2O7PS2
MW: 523.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight523.3
XLogP30.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass521.91315
Monoisotopic Mass521.91315
Topological Polar Surface Area207 Ų
Heavy Atom Count28
Formal Charge0
Complexity748
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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