General Information of the Compound
Compound ID
CP0459550
Compound Name
3-(3-((4-(4-(2-chloro-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)benzyl)phenoxy)butyl)(propyl)amino)-3-oxopropyl)-5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:1',2'-f][1,3,2]diazaborinin-4-ium-5-uide
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Structure
Formula
C40H49BClF2N3O7
Molecular Weight
768.107
Canonical SMILES
CCCN(CCCCOc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)CCC1=[N+]2C(C=C1)=Cc1c(C)cc(C)n1[B-]2(F)F
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InChI
InChI=1S/C40H49BClF2N3O7/c1-4-17-45(36(49)16-12-30-10-11-31-23-34-25(2)20-26(3)46(34)41(43,44)47(30)31)18-5-6-19-53-32-13-7-27(8-14-32)21-29-22-28(9-15-33(29)42)40-39(52)38(51)37(50)35(24-48)54-40/h7-11,13-15,20,22-23,35,37-40,48,50-52H,4-6,12,16-19,21,24H2,1-3H3/t35-,37-,38+,39-,40+/m1/s1
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InChIKey
LCWCPLWJFLWHRX-PIOUWGHTSA-N
Physicochemical Property
logP
5.34254
Rotatable Bonds
15
Heavy Atom Count
54
Polar Areas
127.63
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
8
Complexity
54

"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: 44580609
ChEMBL ID
CHEMBL171648
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 = 850 nM
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