General Information of the Compound
| Compound ID |
CP0313015
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| Compound Name |
(2S,3R)-2-[[1-ethyl-5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carbonyl]amino]-3-methylpentanoic acid
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| Structure |
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| Formula |
C31H48N2O5
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| Molecular Weight |
528.734
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| Canonical SMILES |
CC[C@@H](C)[C@H](NC(=O)c1ccc(n1CC)C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1)C(O)=O
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| InChI |
InChI=1S/C31H48N2O5/c1-10-20(5)27(29(36)37)32-28(35)23-15-17-25(33(23)13-4)31(11-2,12-3)22-14-16-24(21(6)18-22)38-19-26(34)30(7,8)9/h14-18,20,26-27,34H,10-13,19H2,1-9H3,(H,32,35)(H,36,37)/t20-,26?,27+/m1/s1
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| InChIKey |
XVDLXGBGDRSWNJ-MNDZQCTGSA-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 | |
| CL000083 | MCF-7 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 2000 nM
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| CL000159 | L-02 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 1400 nM
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