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PGMI-004A

CAT: 0931-T16517-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T16517-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1313738-90-7
Target
Phosphatase
Related Pathways
Metabolism
Bioactivity
PGMI-004A is an effective inhibitor of phosphoglycerate mutase 1 (IC50: 13.1 μM) .
Smiles
Oc1c(O)c(cc2C(=O)c3ccccc3C(=O)c12)S(=O)(=O)Nc1ccc(cc1)C(F)(F)F
Molecular Formula
C21H12F3NO6S
Molecular Weight
463.38
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3,4-Dihydroxy-9,10-dioxo-N-(4-(trifluoroMethyl)phenyl)-9,10-dihydroanthracene-2-sulfonaMide
CAS Number1313738-90-7
PubChem CID66521681
IUPAC Name3,4-dihydroxy-9,10-dioxo-N-[4-(trifluoromethyl)phenyl]anthracene-2-sulfonamide
Molecular FormulaC21H12F3NO6S
Molecular Weight463.4
XLogP4.7
Topological Polar Surface Area129
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Heavy Atom Count32
Formal Charge0
Complexity849
SMILES
C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)NC4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C21H12F3NO6S/c22-21(23,24)10-5-7-11(8-6-10)25-32(30,31)15-9-14-16(20(29)19(15)28)18(27)13-4-2-1-3-12(13)17(14)26/h1-9,25,28-29H
InChIKey
XKVNBCMGEUDKNP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,4-Dihydroxy-9,10-dioxo-N-(4-(trifluoroMethyl)phenyl)-9,10-dihydroanthracene-2-sulfonaMide
CAS: 1313738-90-7
CID: 66521681
Formula: C21H12F3NO6S
MW: 463.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight463.4
XLogP34.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Exact Mass463.03374276
Monoisotopic Mass463.03374276
Topological Polar Surface Area129 Ų
Heavy Atom Count32
Formal Charge0
Complexity849
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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