General Information of the Compound
Compound ID
CP0854588
Compound Name
3-(4-(4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzyloxy)phenyl)hex-4-ynoic acid
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Structure
Formula
C29H27NO4
Molecular Weight
453.538
Canonical SMILES
CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCc4ccccc4C3)cc2)cc1
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InChI
InChI=1S/C29H27NO4/c1-2-5-25(18-28(31)32)23-12-14-27(15-13-23)34-20-21-8-10-24(11-9-21)29(33)30-17-16-22-6-3-4-7-26(22)19-30/h3-4,6-15,25H,16-20H2,1H3,(H,31,32)
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InChIKey
OLTOKYDMDAPWFC-UHFFFAOYSA-N
Physicochemical Property
logP
5.0457
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
66.84
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 145971234
ChEMBL ID
CHEMBL4176612
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 = 106 nM
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