General Information of the Compound
| Compound ID |
CP0778409
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| Compound Name |
(S)-2-[(2E,4E)-2-Methylhexadienoyl]-7-(2-{5-methyl-2-[(1E)-5-methylhexen-1-yl]oxazol-4-yl}ethoxy)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid tert-butylamine salt
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| Structure |
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| Formula |
C34H49N3O5
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| Molecular Weight |
579.782
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| Canonical SMILES |
C/C=C/C=C(\C)C(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
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| InChI |
InChI=1S/C30H38N2O5.C4H11N/c1-6-7-11-21(4)29(33)32-19-24-17-25(14-13-23(24)18-27(32)30(34)35)36-16-15-26-22(5)37-28(31-26)12-9-8-10-20(2)3;1-4(2,3)5/h6-7,9,11-14,17,20,27H,8,10,15-16,18-19H2,1-5H3,(H,34,35);5H2,1-3H3/b7-6+,12-9+,21-11+;/t27-;/m0./s1
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| InChIKey |
SMGLSILFHMHBNX-PFJIZMFQSA-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