General Information of the Compound
| Compound ID |
CP0766321
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| Compound Name |
ethyl 2-(4-(4-(3-((1H-imidazol-1-yl)methyl)-5-chlorostyryl)phenyl)piperazine-1-carboxamido)acetate
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| Structure |
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| Formula |
C27H30ClN5O3
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| Molecular Weight |
508.022
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| Canonical SMILES |
CCOC(=O)CNC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
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| InChI |
InChI=1S/C27H30ClN5O3/c1-2-36-26(34)18-30-27(35)33-13-11-32(12-14-33)25-7-5-21(6-8-25)3-4-22-15-23(17-24(28)16-22)19-31-10-9-29-20-31/h3-10,15-17,20H,2,11-14,18-19H2,1H3,(H,30,35)/b4-3+
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| InChIKey |
YVJWIKSYYQKLFE-ONEGZZNKSA-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