General Information of the Compound
Compound ID
CP0536756
Compound Name
(2S,3R)-3-cyclopropyl-3-[3-[[(1R)-5-(5-fluoro-2-methoxypyridin-4-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid
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Structure
Formula
C28H28FNO4
Molecular Weight
461.533
Canonical SMILES
COc1cc(c(F)cn1)-c1ccc2[C@@H](CCc2c1)Oc1cccc(c1)[C@@H]([C@H](C)C(O)=O)C1CC1
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InChI
InChI=1S/C28H28FNO4/c1-16(28(31)32)27(17-6-7-17)20-4-3-5-21(13-20)34-25-11-9-18-12-19(8-10-22(18)25)23-14-26(33-2)30-15-24(23)29/h3-5,8,10,12-17,25,27H,6-7,9,11H2,1-2H3,(H,31,32)/t16-,25+,27-/m0/s1
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InChIKey
HSJHRYDPAFKPPT-FQICASNESA-N
Physicochemical Property
logP
6.1769
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
68.65
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 155565379
ChEMBL ID
CHEMBL4579146
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: PT02793, Free fatty acid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 3 nM
   TI
   LI
   LO
   TS
2
EC50 = 867 nM
   TI
   LI
   LO
   TS