General Information of the Compound
Compound ID
CP0881038
Compound Name
N-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl)-N-(4-iodobenzyl)-N-methylethanaminium iodide
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Structure
Formula
C20H29I2N
Molecular Weight
537.267
Canonical SMILES
CC[N+](C)(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(I)cc1.[I-]
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InChI
InChI=1S/C20H29IN.HI/c1-5-22(4,13-15-6-10-18(21)11-7-15)14-16-8-9-17-12-19(16)20(17,2)3;/h6-8,10-11,17,19H,5,9,12-14H2,1-4H3;1H/q+1;/p-1/t17-,19-,22?;/m0./s1
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InChIKey
NEKLLCXCFSEDKW-JTHWGKKKSA-M
Physicochemical Property
logP
2.2541
Rotatable Bonds
5
Heavy Atom Count
23
Polar Areas
0
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
0
Complexity
23

"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: 71450534
ChEMBL ID
CHEMBL2205705
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: PT03433, C-X-C chemokine receptor type 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 630.96 nM
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