General Information of the Compound
Compound ID
CP0439923
Compound Name
(3S)-3-[4-[[(3S)-6-(3,4-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]hex-4-ynoic acid
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Structure
Formula
C27H22Cl2O5
Molecular Weight
497.374
Canonical SMILES
CC#C[C@@H](CC(O)=O)c1ccc(OC[C@H]2COc3ccc(cc3O2)-c2ccc(Cl)c(Cl)c2)cc1
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InChI
InChI=1S/C27H22Cl2O5/c1-2-3-18(14-27(30)31)17-4-8-21(9-5-17)32-15-22-16-33-25-11-7-20(13-26(25)34-22)19-6-10-23(28)24(29)12-19/h4-13,18,22H,14-16H2,1H3,(H,30,31)/t18-,22-/m0/s1
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InChIKey
CVOMOMIQYBSRCI-AVRDEDQJSA-N
Physicochemical Property
logP
6.4608
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
64.99
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: 155569570
ChEMBL ID
CHEMBL4593742
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 = 300 nM
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