General Information of the Compound
Compound ID
CP0451744
Compound Name
(3S)-3-[2-[3-cyano-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropylpropanoic acid
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Structure
Formula
C29H26FNO4
Molecular Weight
471.528
Canonical SMILES
COc1ccc(F)c(c1)-c1ccc(cc1C#N)C1CCc2ccc(cc2O1)[C@@H](CC(O)=O)C1CC1
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InChI
InChI=1S/C29H26FNO4/c1-34-22-8-10-26(30)25(14-22)23-9-6-20(12-21(23)16-31)27-11-7-18-4-5-19(13-28(18)35-27)24(15-29(32)33)17-2-3-17/h4-6,8-10,12-14,17,24,27H,2-3,7,11,15H2,1H3,(H,32,33)/t24-,27?/m0/s1
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InChIKey
BYHQPDRYAMAQDJ-BXXZMZEQSA-N
Physicochemical Property
logP
6.40758
Rotatable Bonds
7
Heavy Atom Count
35
Polar Areas
79.55
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
35

"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: 134130787
ChEMBL ID
CHEMBL3884916
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 = 296 nM
   TI
   LI
   LO
   TS
2
EC50 = 5450 nM
   TI
   LI
   LO
   TS