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Anticancer agent 144

CAT: 0931-T79845-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T79845-01Size:5 mg
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CAS Number
2948340-59-6
Target
Phosphatase
Related Pathways
Metabolism
Bioactivity
Compound 144 (also known as Anticancer Agent 144) is a potent inhibitor of both PTPN2 and PTP1B, exhibiting IC50 values of less than 2.5 nM, making it suitable for cancer research applications [1].
Smiles
O(CC1=CC=C(S(C)(=O)=O)C=C1)C2=C3C(C(Br)=C(C(P(=O)(O)O)(F)F)S3)=CC(=C2)C=4NC=NN4
Molecular Formula
C19H15BrF2N3O6PS2
Molecular Weight
594.34
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Anticancer agent 144
CAS Number2948340-59-6
PubChem CID168510624
IUPAC Name[[3-bromo-7-[(4-methylsulfonylphenyl)methoxy]-5-(1H-1,2,4-triazol-5-yl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
Molecular FormulaC19H15BrF2N3O6PS2
Molecular Weight594.3
XLogP2.8
Topological Polar Surface Area179
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity886
SMILES
CS(=O)(=O)C1=CC=C(C=C1)COC2=CC(=CC3=C2SC(=C3Br)C(F)(F)P(=O)(O)O)C4=NC=NN4
InChI
InChI=1S/C19H15BrF2N3O6PS2/c1-34(29,30)12-4-2-10(3-5-12)8-31-14-7-11(18-23-9-24-25-18)6-13-15(20)17(33-16(13)14)19(21,22)32(26,27)28/h2-7,9H,8H2,1H3,(H,23,24,25)(H2,26,27,28)
InChIKey
AMONNCQJDCJXMV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Anticancer agent 144
CAS: 2948340-59-6
CID: 168510624
Formula: C19H15BrF2N3O6PS2
MW: 594.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight594.3
XLogP32.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass592.92913
Monoisotopic Mass592.92913
Topological Polar Surface Area179 Ų
Heavy Atom Count34
Formal Charge0
Complexity886
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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