General Information of the Compound
Compound ID
CP0385194
Compound Name
(3S)-3-[4-[[3-[(thiophen-3-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
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Structure
Formula
C25H25NO3S
Molecular Weight
419.546
Canonical SMILES
CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CNCc3ccsc3)c2)cc1
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InChI
InChI=1S/C25H25NO3S/c1-2-4-23(14-25(27)28)22-7-9-24(10-8-22)29-17-20-6-3-5-19(13-20)15-26-16-21-11-12-30-18-21/h3,5-13,18,23,26H,14-17H2,1H3,(H,27,28)/t23-/m0/s1
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InChIKey
FYRHESFAFIUCSB-QHCPKHFHSA-N
Physicochemical Property
logP
5.1985
Rotatable Bonds
10
Heavy Atom Count
30
Polar Areas
58.56
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 134138359
ChEMBL ID
CHEMBL3931296
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 = 118.3 nM
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