General Information of the Compound
| Compound ID |
CP0874088
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| Compound Name |
ethyl 2-(4-(4-(3-fluoro-5-(pyridin-4-yl)phenethyl)phenyl)piperazine-1-carboxamido)acetate
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| Structure |
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| Formula |
C28H31FN4O3
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| Molecular Weight |
490.579
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| Canonical SMILES |
CCOC(=O)CNC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1
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| InChI |
InChI=1S/C28H31FN4O3/c1-2-36-27(34)20-31-28(35)33-15-13-32(14-16-33)26-7-5-21(6-8-26)3-4-22-17-24(19-25(29)18-22)23-9-11-30-12-10-23/h5-12,17-19H,2-4,13-16,20H2,1H3,(H,31,35)
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| InChIKey |
YNQRDDLLOZVPMU-UHFFFAOYSA-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