General Information of the Compound
Compound ID
CP0499103
Compound Name
3-[5-(2,6-Difluorophenyl)-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
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Structure
Formula
C21H19F2N3O
Molecular Weight
367.399
Canonical SMILES
Fc1cccc(F)c1-c1ccc2nc([nH]c2c1)C1=NOC2(C1)CCCCC2
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InChI
InChI=1S/C21H19F2N3O/c22-14-5-4-6-15(23)19(14)13-7-8-16-17(11-13)25-20(24-16)18-12-21(27-26-18)9-2-1-3-10-21/h4-8,11H,1-3,9-10,12H2,(H,24,25)
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InChIKey
VJWBFYOHPWUTFJ-UHFFFAOYSA-N
Physicochemical Property
logP
5.3354
Rotatable Bonds
2
Heavy Atom Count
27
Polar Areas
50.27
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
27

"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: 135883252
SID: 92756673
ChEMBL ID
CHEMBL1650518
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: PT00608, Transient receptor potential M8 protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 2.3 nM
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