General Information of the Compound
| Compound ID |
CP0393718
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| Compound Name |
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]methanone
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| Structure |
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| Formula |
C31H36N4O3S
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| Molecular Weight |
544.721
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| Canonical SMILES |
COc1ccc(cc1)[C@@H](C)N[C@@H]1CC[C@@H]([C@H](C1)c1ccsc1)C(=O)N1CCN(CC1)c1nc2ccccc2o1
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| InChI |
InChI=1S/C31H36N4O3S/c1-21(22-7-10-25(37-2)11-8-22)32-24-9-12-26(27(19-24)23-13-18-39-20-23)30(36)34-14-16-35(17-15-34)31-33-28-5-3-4-6-29(28)38-31/h3-8,10-11,13,18,20-21,24,26-27,32H,9,12,14-17,19H2,1-2H3/t21-,24-,26+,27-/m1/s1
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| InChIKey |
XCTOVKLMGQYVBN-UFLJZRJVSA-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