General Information of the Compound
| Compound ID |
CP0386138
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| Compound Name |
(2S)-3-(4-(3-(4-(1-benzyl-4-hydroxypyrrolidin-3-yloxy)-3-methylphenyl)pentan-3-yl)-2-methylphenoxy)propane-1,2-diol
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| Structure |
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| Formula |
C33H43NO5
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| Molecular Weight |
533.709
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| Canonical SMILES |
CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c1ccc(O[C@@H]2CN(Cc3ccccc3)C[C@@H]2O)c(C)c1
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| InChI |
InChI=1S/C33H43NO5/c1-5-33(6-2,26-12-14-30(23(3)16-26)38-22-28(36)21-35)27-13-15-31(24(4)17-27)39-32-20-34(19-29(32)37)18-25-10-8-7-9-11-25/h7-17,28-29,32,35-37H,5-6,18-22H2,1-4H3/t28-,29-,32+/m0/s1
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| InChIKey |
YCPVKNYDGKOLNV-LYVYPOQBSA-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: PT01577, Androgen receptor
Protein ID: PT02378, Vitamin D3 receptor