General Information of the Compound
Compound ID
CP0443102
Compound Name
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]thiophene-2-sulfonamide
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Structure
Formula
C19H22FN3O3S2
Molecular Weight
423.535
Canonical SMILES
Fc1ccc2c(noc2c1)C1CCN(CCCNS(=O)(=O)c2cccs2)CC1
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InChI
InChI=1S/C19H22FN3O3S2/c20-15-4-5-16-17(13-15)26-22-19(16)14-6-10-23(11-7-14)9-2-8-21-28(24,25)18-3-1-12-27-18/h1,3-5,12-14,21H,2,6-11H2
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InChIKey
FKKQLJVJIIRDRI-UHFFFAOYSA-N
Physicochemical Property
logP
3.5764
Rotatable Bonds
7
Heavy Atom Count
28
Polar Areas
75.44
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
28

"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: 66801271
ChEMBL ID
CHEMBL3289999
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
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 5.1 nM
   TI
   LI
   LO
   TS
Protein ID: PT01354, 5-hydroxytryptamine receptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 66 nM
   TI
   LI
   LO
   TS
Protein ID: PT00941, 5-hydroxytryptamine receptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 0.9 nM
   TI
   LI
   LO
   TS
Protein ID: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 8.7 nM
   TI
   LI
   LO
   TS