General Information of the Compound
| Compound ID |
CP0774136
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| Compound Name |
1-(4-(3-((1H-imidazol-1-yl)methyl)-5-chlorostyryl)phenyl)-4-(3-(trifluoromethoxy)phenylsulfonyl)piperazine
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| Structure |
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| Formula |
C29H26ClF3N4O3S
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| Molecular Weight |
603.066
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| Canonical SMILES |
O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
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| InChI |
InChI=1S/C29H26ClF3N4O3S/c30-25-17-23(16-24(18-25)20-35-11-10-34-21-35)5-4-22-6-8-26(9-7-22)36-12-14-37(15-13-36)41(38,39)28-3-1-2-27(19-28)40-29(31,32)33/h1-11,16-19,21H,12-15,20H2/b5-4+
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| InChIKey |
CLGREMZLJSBCJH-SNAWJCMRSA-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