General Information of the Compound
| Compound ID |
CP0122467
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| Compound Name |
2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]sulfonylacetonitrile
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| Structure |
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| Formula |
C26H27Cl2N5O5S
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| Molecular Weight |
592.505
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| Canonical SMILES |
Clc1ccc(c(Cl)c1)[C@]1(Cn2ccnc2)OC[C@@H](COc2ccc(cc2)N2CCN(CC2)S(=O)(=O)CC#N)O1
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| InChI |
InChI=1S/C26H27Cl2N5O5S/c27-20-1-6-24(25(28)15-20)26(18-31-9-8-30-19-31)37-17-23(38-26)16-36-22-4-2-21(3-5-22)32-10-12-33(13-11-32)39(34,35)14-7-29/h1-6,8-9,15,19,23H,10-14,16-18H2/t23-,26-/m1/s1
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| InChIKey |
VQVCXLJVBQAPQH-ZEQKJWHPSA-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