General Information of the Compound
| Compound ID |
CP0058986
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| Compound Name |
1-{2-[(1S)-(methylaminoacetamido)-2-methylpropyl]-4-methylphenyl}-4-[(2R)-methyl-3-(2-fluoro-4-chlorophenyl)propionyl]piperazine
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| Structure |
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| Formula |
C28H38ClFN4O2
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| Molecular Weight |
517.089
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| Canonical SMILES |
CNCC(=O)N[C@@H](C(C)C)c1cc(C)ccc1N1CCN(CC1)C(=O)[C@H](C)Cc1ccc(Cl)cc1F
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| InChI |
InChI=1S/C28H38ClFN4O2/c1-18(2)27(32-26(35)17-31-5)23-14-19(3)6-9-25(23)33-10-12-34(13-11-33)28(36)20(4)15-21-7-8-22(29)16-24(21)30/h6-9,14,16,18,20,27,31H,10-13,15,17H2,1-5H3,(H,32,35)/t20-,27+/m1/s1
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| InChIKey |
LAHUDBCXWRATGM-HRFSGMKKSA-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