General Information of the Compound
| Compound ID |
CP0399737
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| Compound Name |
(2R,4S)-2-[(2S,3S)-3-{4-[5-(3-Ethoxy-benzyl)-2-ethyl-2H-pyrazol-3-yl]-piperidin-1-ylmethyl}-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3-methyl-pentanoic acid
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| Structure |
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| Formula |
C36H49FN4O3
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| Molecular Weight |
604.811
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| Canonical SMILES |
CCOc1cccc(Cc2cc(C3CCN(C[C@H]4CN(C[C@@H]4c4cccc(F)c4)[C@H]([C@@H](C)CC)C(O)=O)CC3)n(CC)n2)c1
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| InChI |
InChI=1S/C36H49FN4O3/c1-5-25(4)35(36(42)43)40-23-29(33(24-40)28-11-9-12-30(37)20-28)22-39-16-14-27(15-17-39)34-21-31(38-41(34)6-2)18-26-10-8-13-32(19-26)44-7-3/h8-13,19-21,25,27,29,33,35H,5-7,14-18,22-24H2,1-4H3,(H,42,43)/t25-,29-,33+,35+/m0/s1
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| InChIKey |
RGIPYCSQKBJEOA-KJCODNFBSA-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