General Information of the Compound
Compound ID
CP0384141
Compound Name
3-{4-[4-(6-Fluoro-benzo[b]thiophen-3-yl)-piperazin-1-yl]-butyl}-2,5,5-trimethyl-thiazolidin-4-one
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Structure
Formula
C22H30FN3OS2
Molecular Weight
435.634
Canonical SMILES
CC1SC(C)(C)C(=O)N1CCCCN1CCN(CC1)c1csc2cc(F)ccc12
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InChI
InChI=1S/C22H30FN3OS2/c1-16-26(21(27)22(2,3)29-16)9-5-4-8-24-10-12-25(13-11-24)19-15-28-20-14-17(23)6-7-18(19)20/h6-7,14-16H,4-5,8-13H2,1-3H3
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InChIKey
IWOQWCKSTOAOMQ-UHFFFAOYSA-N
CAS
131540-59-5
Physicochemical Property
logP
4.6426
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
26.79
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 131396
SID: 14982952
ChEMBL ID
CHEMBL89934
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: PT00825, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000234 AU-BEK Bos taurus (Bovine)  2
1
IC50 = 17 nM
   TI
   LI
   LO
   TS
2
Ki = 8 nM
   TI
   LI
   LO
   TS
Protein ID: PT01161, D(4) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 29 nM
   TI
   LI
   LO
   TS
2
Ki = 5 nM
   TI
   LI
   LO
   TS