General Information of the Compound
Compound ID
CP0881021
Compound Name
1-((1R,5S)-6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)-N-((2'-methoxybiphenyl-4-yl)methyl)-N,N-dimethylmethanaminium iodide
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Structure
Formula
C26H34INO
Molecular Weight
503.468
Canonical SMILES
COc1ccccc1-c1ccc(C[N+](C)(C)CC2=CC[C@H]3C[C@@H]2C3(C)C)cc1.[I-]
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InChI
InChI=1S/C26H34NO.HI/c1-26(2)22-15-14-21(24(26)16-22)18-27(3,4)17-19-10-12-20(13-11-19)23-8-6-7-9-25(23)28-5;/h6-14,22,24H,15-18H2,1-5H3;1H/q+1;/p-1/t22-,24-;/m0./s1
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InChIKey
MSBJVIBAZGDWFI-XYOGLKKJSA-M
Physicochemical Property
logP
2.935
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
9.23
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Complexity
29

"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: 71455652
SID: 163530139
ChEMBL ID
CHEMBL2181441
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)  2
1
EC50 = 12589.25 nM
   TI
   LI
   LO
   TS
2
Ki = 158.49 nM
   TI
   LI
   LO
   TS