General Information of the Compound
Compound ID
CP0459185
Compound Name
3-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]-4-methylbenzoic acid
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Structure
Formula
C27H25NO4S
Molecular Weight
459.567
Canonical SMILES
Cc1ccc(cc1-c1cccc(COc2ccc3c(c2)sn(C2CCCC2)c3=O)c1)C(O)=O
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InChI
InChI=1S/C27H25NO4S/c1-17-9-10-20(27(30)31)14-24(17)19-6-4-5-18(13-19)16-32-22-11-12-23-25(15-22)33-28(26(23)29)21-7-2-3-8-21/h4-6,9-15,21H,2-3,7-8,16H2,1H3,(H,30,31)
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InChIKey
VUMIBIDABVTRIS-UHFFFAOYSA-N
Physicochemical Property
logP
6.43072
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
68.53
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 53390680
SID: 125318775
ChEMBL ID
CHEMBL2179642
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: PT01491, Metabotropic glutamate receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 740 nM
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