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S-4048

CAT: 0013-GTR19197168-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19197168-01Size:25 mg
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Description
S-4048 is a potent and selective small molecule inhibitor of the glucose-6-phosphate transporter (G6PT) . It is a valuable research tool for investigating glycogen storage disease type Ib and hepatic glucose metabolism in both cellular and animal model studies.
CAS Number
173534-37-7
Field of Research
Metabolism Research
Smiles
O (C[C@H]1[C@H] (C1) C2=CC=C (Cl) C=C2) [C@]3 (C (O) =O) C[C@@H] (OC (/C=C (\N4C=5C (N=C4) =NC=CC5) /C6=CC=CC=C6) =O) [C@H] (O) [C@H] (O) C3
Molecular Formula
C32H30ClN3O7
Molecular Weight
604.05
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

S-4048

structure in first source

CAS Number173534-37-7
PubChem CID9873573
IUPAC Name(1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid
Molecular FormulaC32H30ClN3O7
Molecular Weight604.0
XLogP3.8
Topological Polar Surface Area144
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count43
Formal Charge0
Complexity1030
SMILES
C1[C@H]([C@H]1C2=CC=C(C=C2)Cl)CO[C@]3(C[C@H]([C@H]([C@@H](C3)OC(=O)/C=C(/C4=CC=CC=C4)\N5C=NC6=C5C=CC=N6)O)O)C(=O)O
InChI
InChI=1S/C32H30ClN3O7/c33-22-10-8-19(9-11-22)23-13-21(23)17-42-32(31(40)41)15-26(37)29(39)27(16-32)43-28(38)14-25(20-5-2-1-3-6-20)36-18-35-30-24(36)7-4-12-34-30/h1-12,14,18,21,23,26-27,29,37,39H,13,15-17H2,(H,40,41)/b25-14-/t21-,23+,26+,27+,29+,32-/m0/s1
InChIKey
MYXPHMOLFCUDIL-MLFVSVOESA-N
Chemical Structure
2D Structure
2D structure of S-4048
CAS: 173534-37-7
CID: 9873573
Formula: C32H30ClN3O7
MW: 604.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight604.0
XLogP33.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass603.1772280
Monoisotopic Mass603.1772280
Topological Polar Surface Area144 Ų
Heavy Atom Count43
Formal Charge0
Complexity1030
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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