General Information of the Compound
| Compound ID |
CP0874119
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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-(cyclopropylsulfonyl)piperazine
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| Formula |
C28H32Cl2N4O5S
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| Molecular Weight |
607.56
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| Canonical SMILES |
O=S(=O)(C1CC1)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1
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| InChI |
InChI=1S/C28H32Cl2N4O5S/c29-22-3-8-26(27(30)15-22)28(19-32-10-9-31-20-32)38-17-24(18-39-28)37-16-21-1-4-23(5-2-21)33-11-13-34(14-12-33)40(35,36)25-6-7-25/h1-5,8-10,15,20,24-25H,6-7,11-14,16-19H2/t24-,28-
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| InChIKey |
YOVZXVZCWDBNQM-XBTDCMMSSA-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