General Information of the Compound
| Compound ID |
CP0099450
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| Compound Name |
N,N-bis(2-cyanoethyl)-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 |
C31H44N4O3
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| Molecular Weight |
520.718
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| Canonical SMILES |
CCn1c(ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1)C(=O)N(CCC#N)CCC#N
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| InChI |
InChI=1S/C31H44N4O3/c1-8-31(9-2,24-13-15-26(23(4)21-24)38-22-28(36)30(5,6)7)27-16-14-25(35(27)10-3)29(37)34(19-11-17-32)20-12-18-33/h13-16,21,28,36H,8-12,19-20,22H2,1-7H3
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| InChIKey |
XYSULCHOWIQAMZ-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 | |
| CL000159 | L-02 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 1700 nM
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