General Information of the Compound
| Compound ID |
CP0377244
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| Compound Name |
1-(1-adamantyl)-2-[4-[3-[4-[(2S)-2,3-dihydroxypropoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]ethanone
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| Structure |
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| Formula |
C34H46O5
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| Molecular Weight |
534.737
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| Canonical SMILES |
CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c1ccc(OCC(=O)C23CC4CC(CC(C4)C2)C3)c(C)c1
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| InChI |
InChI=1S/C34H46O5/c1-5-34(6-2,27-7-9-30(22(3)11-27)38-20-29(36)19-35)28-8-10-31(23(4)12-28)39-21-32(37)33-16-24-13-25(17-33)15-26(14-24)18-33/h7-12,24-26,29,35-36H,5-6,13-21H2,1-4H3/t24?,25?,26?,29-,33?/m0/s1
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| InChIKey |
BQQWUPDASBWFAH-QPNUNLENSA-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