General Information of the Compound
| Compound ID |
CP0227920
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| Compound Name |
2-[[1-ethyl-5-[3-[4-(3-ethyl-3-hydroxypentoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carbonyl]-methylamino]acetic acid
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| Structure |
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| Formula |
C29H44N2O5
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| Molecular Weight |
500.68
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| Canonical SMILES |
CCn1c(ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1)C(=O)N(C)CC(O)=O
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| InChI |
InChI=1S/C29H44N2O5/c1-8-28(35,9-2)17-18-36-24-15-13-22(19-21(24)6)29(10-3,11-4)25-16-14-23(31(25)12-5)27(34)30(7)20-26(32)33/h13-16,19,35H,8-12,17-18,20H2,1-7H3,(H,32,33)
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| InChIKey |
LXPKJJIZZNQVDP-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 | |
| CL000048 | PC-3 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 2250 nM
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TS
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| CL000063 | Hep-G2 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 5710 nM
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TI
LI
LO
TS
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