General Information of the Compound
Compound ID
CP0539344
Compound Name
(2S,3R,4R,5S,6S)-2-(4-chloro-3-(4-methoxybenzyl)phenyl)-6-(fluoromethyl)-5-methoxytetrahydro-2H-pyran-3,4-diol
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Structure
Formula
C21H24ClFO5
Molecular Weight
410.869
Canonical SMILES
CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CF)c1ccc(Cl)c(Cc2ccc(OC)cc2)c1
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InChI
InChI=1S/C21H24ClFO5/c1-26-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)20-18(24)19(25)21(27-2)17(11-23)28-20/h3-8,10,17-21,24-25H,9,11H2,1-2H3/t17-,18-,19-,20+,21-/m1/s1
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InChIKey
HWOLQSQGJBCFFY-SSSFQFABSA-N
Physicochemical Property
logP
3.0856
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
68.15
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
28

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 46881760
ChEMBL ID
CHEMBL1094712
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02415, Sodium/glucose cotransporter 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 5.1 nM
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