General Information of the Compound
Compound ID
CP0559045
Compound Name
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-[(E)-pent-2-ynoxyiminomethyl]oxane-3,4,5-triol
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Structure
Formula
C26H30ClNO6
Molecular Weight
487.98
Canonical SMILES
CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](\C=N\OCC#CCC)[C@@H](O)[C@H](O)[C@H]2O)cc1
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InChI
InChI=1S/C26H30ClNO6/c1-3-5-6-13-33-28-16-22-23(29)24(30)25(31)26(34-22)18-9-12-21(27)19(15-18)14-17-7-10-20(11-8-17)32-4-2/h7-12,15-16,22-26,29-31H,3-4,13-14H2,1-2H3/b28-16+/t22-,23-,24+,25-,26+/m1/s1
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InChIKey
NOOHYWHRCAZFJW-DHDOVDLOSA-N
Physicochemical Property
logP
3.2679
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
100.74
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
34

"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: 89630339
ChEMBL ID
CHEMBL4171709
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
EC50 = 396 nM
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