General Information of the Compound
| Compound ID |
CP0900138
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| Compound Name |
1-(4-(3-((1H-imidazol-1-yl)methyl)-5-chlorostyryl)phenyl)-4-(4-chloro-3-nitrophenylsulfonyl)piperazine
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| Structure |
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| Formula |
C28H25Cl2N5O4S
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| Molecular Weight |
598.512
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| Canonical SMILES |
O=[N+]([O-])c1cc(S(=O)(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)ccc1Cl
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| InChI |
InChI=1S/C28H25Cl2N5O4S/c29-24-16-22(15-23(17-24)19-32-10-9-31-20-32)2-1-21-3-5-25(6-4-21)33-11-13-34(14-12-33)40(38,39)26-7-8-27(30)28(18-26)35(36)37/h1-10,15-18,20H,11-14,19H2/b2-1+
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| InChIKey |
XZKURWCDHCLIRB-OWOJBTEDSA-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