General Information of the Compound
Compound ID
CP0461510
Compound Name
2-(4-butylphenyl)-2-phenyl-1-oxa-3-azonia-2-boranuidacyclopentane
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Structure
Formula
C18H24BNO
Molecular Weight
281.208
Canonical SMILES
CCCCc1ccc(cc1)[B-]1([NH2+]CCO1)c1ccccc1
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InChI
InChI=1S/C18H24BNO/c1-2-3-7-16-10-12-18(13-11-16)19(20-14-15-21-19)17-8-5-4-6-9-17/h4-6,8-13H,2-3,7,14-15,20H2,1H3
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InChIKey
JBNOMMNBVKFBFP-UHFFFAOYSA-N
Physicochemical Property
logP
1.1792
Rotatable Bonds
5
Heavy Atom Count
21
Polar Areas
25.84
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
21

"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: 71660079
ChEMBL ID
CHEMBL2386180
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: PT05686, Transient receptor potential cation channel subfamily V member 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 12100 nM
   TI
   LI
   LO
   TS
2
IC50 = 14300 nM
   TI
   LI
   LO
   TS