General Information of the Compound
| Compound ID |
CP0303596
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| Compound Name |
1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(2-methoxyethylsulfonyl)piperazine
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| Structure |
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| Formula |
C27H32Cl2N4O6S
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| Molecular Weight |
611.548
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| Canonical SMILES |
COCCS(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
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| InChI |
InChI=1S/C27H32Cl2N4O6S/c1-36-14-15-40(34,35)33-12-10-32(11-13-33)22-3-5-23(6-4-22)37-17-24-18-38-27(39-24,19-31-9-8-30-20-31)25-7-2-21(28)16-26(25)29/h2-9,16,20,24H,10-15,17-19H2,1H3/t24-,27-/m1/s1
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| InChIKey |
AOIUBDCZJGGRCL-SHQCIBLASA-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: PT03119, Cytochrome P450 11B1, mitochondrial
Protein ID: PT01584, Steroid 17-alpha-hydroxylase/17,20 lyase
Protein ID: PT05184, Steroid 21-hydroxylase