General Information of the Compound
| Compound ID |
CP0111111
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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-(oxan-4-ylsulfonyl)piperazine
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| Structure |
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| Formula |
C29H34Cl2N4O6S
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| Molecular Weight |
637.586
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| Canonical SMILES |
Clc1ccc(c(Cl)c1)[C@]1(Cn2ccnc2)OC[C@@H](COc2ccc(cc2)N2CCN(CC2)S(=O)(=O)C2CCOCC2)O1
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| InChI |
InChI=1S/C29H34Cl2N4O6S/c30-22-1-6-27(28(31)17-22)29(20-33-10-9-32-21-33)40-19-25(41-29)18-39-24-4-2-23(3-5-24)34-11-13-35(14-12-34)42(36,37)26-7-15-38-16-8-26/h1-6,9-10,17,21,25-26H,7-8,11-16,18-20H2/t25-,29-/m1/s1
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| InChIKey |
DVDVFRQEWILNEL-VAVYLYDRSA-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