General Information of the Compound
Compound ID
CP0949263
Compound Name
3-(4-((2-(4-(4-fluorophenyl)piperazine-1-carbonyl)thiazol-5-yl)methoxy)phenyl)hex-4-ynoic acid
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Structure
Formula
C27H26FN3O4S
Molecular Weight
507.587
Canonical SMILES
CC#CC(CC(=O)O)c1ccc(OCc2cnc(C(=O)N3CCN(c4ccc(F)cc4)CC3)s2)cc1
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InChI
InChI=1S/C27H26FN3O4S/c1-2-3-20(16-25(32)33)19-4-10-23(11-5-19)35-18-24-17-29-26(36-24)27(34)31-14-12-30(13-15-31)22-8-6-21(28)7-9-22/h4-11,17,20H,12-16,18H2,1H3,(H,32,33)
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InChIKey
KVMSOKMYDYOVLH-UHFFFAOYSA-N
Physicochemical Property
logP
4.4052
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
82.97
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
36

"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: 145949924
ChEMBL ID
CHEMBL4173246
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 = 203 nM
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