General Information of the Compound
Compound ID
CP0502192
Compound Name
methyl 4-[4-(9H-fluoren-9-yl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
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Structure
Formula
C25H26N2O5S
Molecular Weight
466.559
Canonical SMILES
COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(CC1)C1c2ccccc2-c2ccccc12
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InChI
InChI=1S/C25H26N2O5S/c1-16-22(25(28)31-3)24(17(2)32-16)33(29,30)27-14-12-26(13-15-27)23-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23/h4-11,23H,12-15H2,1-3H3
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InChIKey
GZTSQHSXUJTAHK-UHFFFAOYSA-N
Physicochemical Property
logP
3.75934
Rotatable Bonds
4
Heavy Atom Count
33
Polar Areas
80.06
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
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: 2814417
ChEMBL ID
CHEMBL555873
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: PT01298, Cannabinoid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1606 nM
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