General Information of the Compound
Compound ID
CP0633850
Compound Name
trimethyl({20-[(trimethylazaniumyl)methyl]-3,13-diazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{14,19}]icosa-1(20),4,6,8,10,14(19),15,17-octaen-10-yl}methyl)azanium diiodide
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Structure
Formula
C26H34I2N4
Molecular Weight
656.394
Canonical SMILES
C[N+](C)(C)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)C)c3ccccc3n1C2.[I-].[I-]
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InChI
InChI=1S/C26H34N4.2HI/c1-29(2,3)17-21-19-11-7-9-13-23(19)27-16-26-22(18-30(4,5)6)20-12-8-10-14-24(20)28(26)15-25(21)27;;/h7-14H,15-18H2,1-6H3;2*1H/q+2;;/p-2
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InChIKey
YUIBGCSVGUWIHQ-UHFFFAOYSA-L
Physicochemical Property
logP
-1.5736
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
9.86
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
32

"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: 44408895
ChEMBL ID
CHEMBL382243
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: PT02227, 5-hydroxytryptamine receptor 3A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS
2
Ki > 100000 nM
   TI
   LI
   LO
   TS
Protein ID: PT05068, Glycine receptor subunit alpha-1
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