General Information of the Compound
Compound ID
CP0208729
Compound Name
N-[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide
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Structure
Formula
C24H25F3N4OS
Molecular Weight
474.552
Canonical SMILES
FC(F)(F)C(=O)NC1CCc2cc(CCN3CCN(CC3)c3nsc4ccccc34)ccc12
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InChI
InChI=1S/C24H25F3N4OS/c25-24(26,27)23(32)28-20-8-6-17-15-16(5-7-18(17)20)9-10-30-11-13-31(14-12-30)22-19-3-1-2-4-21(19)33-29-22/h1-5,7,15,20H,6,8-14H2,(H,28,32)
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InChIKey
NATFNVDYLPURMJ-UHFFFAOYSA-N
Physicochemical Property
logP
4.3268
Rotatable Bonds
5
Heavy Atom Count
33
Polar Areas
48.47
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: 44447061
ChEMBL ID
CHEMBL398711
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
CL000035 NIH 3T3 Mus musculus (Mouse)  1
1
Ki = 0.15 nM
   TI
   LI
   LO
   TS
Protein ID: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 8 nM
   TI
   LI
   LO
   TS
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 143 nM
   TI
   LI
   LO
   TS