General Information of the Compound
| Compound ID |
CP0874118
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| Compound Name |
3-(4-(4-(((2s,5s)-2-((1H-imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxan-5-yloxy)methyl)phenyl)piperazin-1-ylsulfonyl)benzonitrile
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| Formula |
C32H31Cl2N5O5S
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| Molecular Weight |
668.603
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| Canonical SMILES |
N#Cc1cccc(S(=O)(=O)N2CCN(c3ccc(CO[C@H]4CO[C@](Cn5ccnc5)(c5ccc(Cl)cc5Cl)OC4)cc3)CC2)c1
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| InChI |
InChI=1S/C32H31Cl2N5O5S/c33-26-6-9-30(31(34)17-26)32(22-37-11-10-36-23-37)43-20-28(21-44-32)42-19-24-4-7-27(8-5-24)38-12-14-39(15-13-38)45(40,41)29-3-1-2-25(16-29)18-35/h1-11,16-17,23,28H,12-15,19-22H2/t28-,32-
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| InChIKey |
NRZQPMDZXRLQAF-UKPNQBOSSA-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