General Information of the Compound
Compound ID
CP0476711
Compound Name
(3S)-3-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]hex-4-ynoic acid
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Structure
Formula
C21H20O5
Molecular Weight
352.386
Canonical SMILES
CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccccc3O2)cc1
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InChI
InChI=1S/C21H20O5/c1-2-5-16(12-21(22)23)15-8-10-17(11-9-15)24-13-18-14-25-19-6-3-4-7-20(19)26-18/h3-4,6-11,16,18H,12-14H2,1H3,(H,22,23)/t16-,18-/m0/s1
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InChIKey
XGIXHWDLHVYSEZ-WMZOPIPTSA-N
Physicochemical Property
logP
3.487
Rotatable Bonds
6
Heavy Atom Count
26
Polar Areas
64.99
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 145992623
ChEMBL ID
CHEMBL4285582
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)  1
1
EC50 = 90 nM
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