General Information of the Compound
| Compound ID |
CP0437119
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| Compound Name |
(R)-2-[(2S,3S)-3-{4-[5-(4-Benzenesulfonyl-benzyl)-2-ethyl-2H-pyrazol-3-yl]-piperidin-1-ylmethyl}-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3-methyl-butyric acid
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| Structure |
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| Formula |
C39H47FN4O4S
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| Molecular Weight |
686.894
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| Canonical SMILES |
CCn1nc(Cc2ccc(cc2)S(=O)(=O)c2ccccc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@H](C(C)C)C(O)=O)CC1
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| InChI |
InChI=1S/C39H47FN4O4S/c1-4-44-37(23-33(41-44)21-28-13-15-35(16-14-28)49(47,48)34-11-6-5-7-12-34)29-17-19-42(20-18-29)24-31-25-43(38(27(2)3)39(45)46)26-36(31)30-9-8-10-32(40)22-30/h5-16,22-23,27,29,31,36,38H,4,17-21,24-26H2,1-3H3,(H,45,46)/t31-,36+,38+/m0/s1
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| InChIKey |
ARFHIUFTOLCGFS-XXSKFNENSA-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