General Information of the Compound
| Compound ID |
CP0502679
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| Compound Name |
(S)-1-(4-(3-(4-(2,3-dihydroxypropoxy)-3-methylphenyl)pentan-3-yl)-2-methylphenoxy)-3,3-dimethyl-6-phenylhexan-2-one
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| Structure |
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| Formula |
C36H48O5
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| Molecular Weight |
560.775
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| Canonical SMILES |
CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c1ccc(OCC(=O)C(C)(C)CCCc2ccccc2)c(C)c1
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| InChI |
InChI=1S/C36H48O5/c1-7-36(8-2,29-16-18-32(26(3)21-29)40-24-31(38)23-37)30-17-19-33(27(4)22-30)41-25-34(39)35(5,6)20-12-15-28-13-10-9-11-14-28/h9-11,13-14,16-19,21-22,31,37-38H,7-8,12,15,20,23-25H2,1-6H3/t31-/m0/s1
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| InChIKey |
FIFNPHPDWWLWRE-HKBQPEDESA-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