General Information of the Compound
| Compound ID |
CP0154442
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| Compound Name |
methyl 4-[(E)-2-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]benzoate
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| Structure |
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| Formula |
C22H24NO3+
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| Molecular Weight |
350.438
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| Canonical SMILES |
COC(=O)c1ccc(\C=C\C2=[N+](C)c3ccc(OC)cc3C2(C)C)cc1
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| InChI |
InChI=1S/C22H24NO3/c1-22(2)18-14-17(25-4)11-12-19(18)23(3)20(22)13-8-15-6-9-16(10-7-15)21(24)26-5/h6-14H,1-5H3/q+1/b13-8+
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| InChIKey |
KSGXWAJLUUMQSF-MDWZMJQESA-N
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| Physicochemical Property |
"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). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02378, Vitamin D3 receptor
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000025 | HEK-293T | Homo sapiens (Human) | 1 |
| 1 |
LD50 = 7600 nM
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TI
LI
LO
TS
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