General Information of the Compound
| Compound ID |
CP0883496
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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-(3-(trifluoromethoxy)phenylsulfonyl)piperazine
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| Formula |
C32H31Cl2F3N4O6S
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| Molecular Weight |
727.589
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| Canonical SMILES |
O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1
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| InChI |
InChI=1S/C32H31Cl2F3N4O6S/c33-24-6-9-29(30(34)16-24)31(21-39-11-10-38-22-39)45-19-27(20-46-31)44-18-23-4-7-25(8-5-23)40-12-14-41(15-13-40)48(42,43)28-3-1-2-26(17-28)47-32(35,36)37/h1-11,16-17,22,27H,12-15,18-21H2/t27-,31-
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| InChIKey |
MGWLOBUZYSQBTI-IGQBSVTCSA-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