General Information of the Compound
Compound ID
CP0556651
Compound Name
(3R)-4-cyclopropyl-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butanoic acid
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Structure
Formula
C34H39FO4
Molecular Weight
530.68
Canonical SMILES
COc1ccc(F)c(c1)-c1ccc(COc2cccc(c2)[C@H](CC2CC2)CC(O)=O)cc1[C@@H]1CCCC1(C)C
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InChI
InChI=1S/C34H39FO4/c1-34(2)15-5-8-31(34)29-17-23(11-13-28(29)30-20-26(38-3)12-14-32(30)35)21-39-27-7-4-6-24(18-27)25(19-33(36)37)16-22-9-10-22/h4,6-7,11-14,17-18,20,22,25,31H,5,8-10,15-16,19,21H2,1-3H3,(H,36,37)/t25-,31+/m1/s1
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InChIKey
OCURNFWTFKXQJX-NJHZRGNWSA-N
Physicochemical Property
logP
8.7324
Rotatable Bonds
11
Heavy Atom Count
39
Polar Areas
55.76
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
39

"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: 57706620
ChEMBL ID
CHEMBL4206969
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 100 nM
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