General Information of the Compound
Compound ID
CP0492115
Compound Name
US9688710, 136 N-(1-((2-(dimethylamino)ethyl)amino)-2-methyl-1-oxopropan-2-yl)-4-(4-(2-methyl-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)benzyl)phenyl)butanamide
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Synonyms
1610954-97-6
AC-31562
ACN-053194
BDBM176714
CHEMBL4074614
CS-0020883
EX-A2828
HY-101122
LX-2761
LX2761
N-(1-((2-(Dimethylamino)ethyl)amino)-2-methyl-1-oxopropan-2-yl)-4-(4-(2-methyl-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)benzyl)phenyl)-butanamide
N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide
SCHEMBL15741132
US9688710, 136 N-(1-((2-(dimethylamino)ethyl)amino)-2-methyl-1-oxopropan-2-yl)-4-(4-(2-methyl-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)benzyl)phenyl)butanamide
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Structure
Formula
C32H47N3O6S
Molecular Weight
601.81
Canonical SMILES
CS[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1ccc(C)c(Cc2ccc(CCCC(=O)NC(C)(C)C(=O)NCCN(C)C)cc2)c1
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InChI
InChI=1S/C32H47N3O6S/c1-20-10-15-23(29-27(38)26(37)28(39)30(41-29)42-6)19-24(20)18-22-13-11-21(12-14-22)8-7-9-25(36)34-32(2,3)31(40)33-16-17-35(4)5/h10-15,19,26-30,37-39H,7-9,16-18H2,1-6H3,(H,33,40)(H,34,36)/t26-,27-,28+,29+,30-/m1/s1
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InChIKey
BNPZTRDIESRGTC-IXYVTWBDSA-N
Physicochemical Property
logP
2.32422
Rotatable Bonds
13
Heavy Atom Count
42
Polar Areas
131.36
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
8
Complexity
42

"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: 76070894
ChEMBL ID
CHEMBL4074614
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: PT03804, Sodium/glucose cotransporter 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 2.2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT02415, Sodium/glucose cotransporter 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 2.7 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( LX2761 )
Drug Name LX2761
Company Lexicon Pharmaceuticals
Indication
Type 2 diabetes
Phase 1
Target(s)
Sodium/glucose cotransporter 1 (SGLT1)
 Target Info 
Inhibitor