General Information of the Compound
| Compound ID |
CP0374140
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| Compound Name |
1-{2-[(1S)-(3-Azetidinylcarboxamido)-2-methylpropyl]-6-fluorophenyl}-4-[(2R)-methyl-3-(2-methoxy-4-chlorophenyl)propionyl]piperazine
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| Structure |
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| Formula |
C29H38ClFN4O3
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| Molecular Weight |
545.099
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| Canonical SMILES |
COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(CC1)c1c(F)cccc1[C@@H](NC(=O)C1CNC1)C(C)C
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| InChI |
InChI=1S/C29H38ClFN4O3/c1-18(2)26(33-28(36)21-16-32-17-21)23-6-5-7-24(31)27(23)34-10-12-35(13-11-34)29(37)19(3)14-20-8-9-22(30)15-25(20)38-4/h5-9,15,18-19,21,26,32H,10-14,16-17H2,1-4H3,(H,33,36)/t19-,26+/m1/s1
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| InChIKey |
XWVUILPYFRWOKA-BCHFMIIMSA-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