General Information of the Compound
| Compound ID |
CP0462707
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| Compound Name |
[4-(5-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone
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| Structure |
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| Formula |
C33H37FN4O3S
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| Molecular Weight |
588.749
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| Canonical SMILES |
COc1ccc(cc1)C1(CCC1)N[C@@H]1CC[C@@H]([C@H](C1)c1ccsc1)C(=O)N1CCN(CC1)c1nc2cc(F)ccc2o1
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| InChI |
InChI=1S/C33H37FN4O3S/c1-40-26-7-3-23(4-8-26)33(12-2-13-33)36-25-6-9-27(28(20-25)22-11-18-42-21-22)31(39)37-14-16-38(17-15-37)32-35-29-19-24(34)5-10-30(29)41-32/h3-5,7-8,10-11,18-19,21,25,27-28,36H,2,6,9,12-17,20H2,1H3/t25-,27+,28-/m1/s1
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| InChIKey |
RRMKDVINFHJLQE-FPNNDXFKSA-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