General Information of the Compound
Compound ID
CP0250425
Compound Name
methyl 2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate
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Structure
Formula
C22H24NO3+
Molecular Weight
350.438
Canonical SMILES
COC(=O)c1ccc2c(c1)C(C)(C)C(\C=C\c1ccc(OC)cc1)=[N+]2C
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InChI
InChI=1S/C22H24NO3/c1-22(2)18-14-16(21(24)26-5)9-12-19(18)23(3)20(22)13-8-15-6-10-17(25-4)11-7-15/h6-14H,1-5H3/q+1/b13-8+
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InChIKey
MUBAJBQWVGFGPA-MDWZMJQESA-N
Physicochemical Property
logP
4.2012
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
38.54
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
26

"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: 46499637
ChEMBL ID
CHEMBL2070859
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: PT02378, Vitamin D3 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 6000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3300 nM