General Information of the Compound
Compound ID
CP0521446
Compound Name
1-benzhydryl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]sulfonylurea
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Structure
Formula
C28H33N3O4S
Molecular Weight
507.656
Canonical SMILES
O=C(NC(c1ccccc1)c1ccccc1)NS(=O)(=O)c1ccc(OCCCN2CCCCC2)cc1
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InChI
InChI=1S/C28H33N3O4S/c32-28(29-27(23-11-4-1-5-12-23)24-13-6-2-7-14-24)30-36(33,34)26-17-15-25(16-18-26)35-22-10-21-31-19-8-3-9-20-31/h1-2,4-7,11-18,27H,3,8-10,19-22H2,(H2,29,30,32)
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InChIKey
IUKQBTKUMMUORZ-UHFFFAOYSA-N
Physicochemical Property
logP
4.7189
Rotatable Bonds
10
Heavy Atom Count
36
Polar Areas
87.74
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
36

"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: 60144245
SID: 143487249
ChEMBL ID
CHEMBL2021992
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: PT01194, Histamine H3 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 500 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
IC50 > 100000 nM
   TI
   LI
   LO
   TS