General Information of the Compound
| Compound ID |
CP0900139
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| Compound Name |
1-(4-(((2s,5s)-2-((1H-imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxan-5-yloxy)methyl)phenyl)-4-(pyridin-3-ylsulfonyl)piperazine
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| Formula |
C30H31Cl2N5O5S
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| Molecular Weight |
644.581
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| Canonical SMILES |
O=S(=O)(c1cccnc1)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1
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| InChI |
InChI=1S/C30H31Cl2N5O5S/c31-24-5-8-28(29(32)16-24)30(21-35-11-10-34-22-35)41-19-26(20-42-30)40-18-23-3-6-25(7-4-23)36-12-14-37(15-13-36)43(38,39)27-2-1-9-33-17-27/h1-11,16-17,22,26H,12-15,18-21H2/t26-,30-
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| InChIKey |
GSDAZTGFCQQPIR-RBVBKHBDSA-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