General Information of the Compound
| Compound ID |
CP0099447
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| Compound Name |
N-(2-aminoethyl)-1-ethyl-5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxamide
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| Structure |
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| Formula |
C27H43N3O3
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| Molecular Weight |
457.659
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| Canonical SMILES |
CCn1c(ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1)C(=O)NCCN
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| InChI |
InChI=1S/C27H43N3O3/c1-8-27(9-2,23-14-12-21(30(23)10-3)25(32)29-16-15-28)20-11-13-22(19(4)17-20)33-18-24(31)26(5,6)7/h11-14,17,24,31H,8-10,15-16,18,28H2,1-7H3,(H,29,32)
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| InChIKey |
RYOWOAPLNDUBDH-UHFFFAOYSA-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 | |
| CL000063 | Hep-G2 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 176 nM
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| CL000083 | MCF-7 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 5.9 nM
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