General Information of the Compound
| Compound ID |
CP0081085
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| Compound Name |
1-cyclopropylsulfonyl-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine
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| Structure |
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| Formula |
C26H26FN3O2S
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| Molecular Weight |
463.578
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| Canonical SMILES |
Fc1cc(\C=C\c2ccc(cc2)N2CCN(CC2)S(=O)(=O)C2CC2)cc(c1)-c1ccncc1
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| InChI |
InChI=1S/C26H26FN3O2S/c27-24-18-21(17-23(19-24)22-9-11-28-12-10-22)2-1-20-3-5-25(6-4-20)29-13-15-30(16-14-29)33(31,32)26-7-8-26/h1-6,9-12,17-19,26H,7-8,13-16H2/b2-1+
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| InChIKey |
REFGOGNPJXXHNU-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