General Information of the Compound
| Compound ID |
CP0506568
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| Compound Name |
(R)-2-[(2S,3S)-3-{4-[5-(3-Cyano-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 |
C34H42FN5O2
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| Molecular Weight |
571.741
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| Canonical SMILES |
CCn1nc(Cc2cccc(c2)C#N)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/C34H42FN5O2/c1-4-40-32(18-30(37-40)16-24-7-5-8-25(15-24)19-36)26-11-13-38(14-12-26)20-28-21-39(33(23(2)3)34(41)42)22-31(28)27-9-6-10-29(35)17-27/h5-10,15,17-18,23,26,28,31,33H,4,11-14,16,20-22H2,1-3H3,(H,41,42)/t28-,31+,33+/m0/s1
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| InChIKey |
WWLFYENFGVFYOB-HTGHOQDLSA-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