General Information of the Compound
| Compound ID |
CP0944788
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| Compound Name |
SID131426743
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| Structure |
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| Formula |
C28H37N3O4S
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| Molecular Weight |
511.688
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| Canonical SMILES |
C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)Cc1cccnc1
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| InChI |
InChI=1S/C28H37N3O4S/c1-21-17-31(22(2)20-32)36(33,34)28-13-12-24(11-10-23-7-4-5-8-23)15-26(28)35-27(21)19-30(3)18-25-9-6-14-29-16-25/h6,9,12-16,21-23,27,32H,4-5,7-8,17-20H2,1-3H3/t21-,22+,27+/m1/s1
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| InChIKey |
ZBCMBIAINYMLJZ-VHSZZVNMSA-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