General Information of the Compound
Compound ID
CP0492859
Compound Name
(3S)-3-cyclopropyl-3-[2-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxypyridin-4-yl)phenyl]methoxy]pyridin-4-yl]propanoic acid
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Structure
Formula
C31H35FN2O4
Molecular Weight
518.629
Canonical SMILES
COc1cc(c(F)cn1)-c1ccc(COc2cc(ccn2)[C@@H](CC(O)=O)C2CC2)cc1[C@@H]1CCCC1(C)C
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InChI
InChI=1S/C31H35FN2O4/c1-31(2)11-4-5-26(31)24-13-19(6-9-22(24)25-15-28(37-3)34-17-27(25)32)18-38-29-14-21(10-12-33-29)23(16-30(35)36)20-7-8-20/h6,9-10,12-15,17,20,23,26H,4-5,7-8,11,16,18H2,1-3H3,(H,35,36)/t23-,26-/m0/s1
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InChIKey
QQCZDUGRRKGNPC-OZXSUGGESA-N
Physicochemical Property
logP
7.1323
Rotatable Bonds
10
Heavy Atom Count
38
Polar Areas
81.54
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
38

"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: 90655860
ChEMBL ID
CHEMBL3265144
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
CL000398 A-9 Mus musculus (Mouse)  1
1
EC50 = 1.7 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 108 nM
   TI
   LI
   LO
   TS