General Information of the Compound
| Compound ID |
CP0386137
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| Compound Name |
(S)-1-(4-(3-(4-(2,3-dihydroxypropoxy)-3-methylphenyl)pentan-3-yl)-2-methylphenoxy)-3,3-dimethyl-4-(naphthalen-2-yl)butan-2-one
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| Structure |
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| Formula |
C38H46O5
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| Molecular Weight |
582.781
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| Canonical SMILES |
CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c1ccc(OCC(=O)C(C)(C)Cc2ccc3ccccc3c2)c(C)c1
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| InChI |
InChI=1S/C38H46O5/c1-7-38(8-2,31-15-17-34(26(3)19-31)42-24-33(40)23-39)32-16-18-35(27(4)20-32)43-25-36(41)37(5,6)22-28-13-14-29-11-9-10-12-30(29)21-28/h9-21,33,39-40H,7-8,22-25H2,1-6H3/t33-/m0/s1
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| InChIKey |
JKLDGDSEXKXXJR-XIFFEERXSA-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