General Information of the Compound
| Compound ID |
CP0756803
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| Compound Name |
(S)-2-[(2E,4E)-Hexadienoyl]-7-{2-[5-methyl-2-(5-methylhexyl)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 |
C33H49N3O5
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| Molecular Weight |
567.771
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| Canonical SMILES |
C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(CCCCC(C)C)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
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| InChI |
InChI=1S/C29H38N2O5.C4H11N/c1-5-6-7-12-28(32)31-19-23-17-24(14-13-22(23)18-26(31)29(33)34)35-16-15-25-21(4)36-27(30-25)11-9-8-10-20(2)3;1-4(2,3)5/h5-7,12-14,17,20,26H,8-11,15-16,18-19H2,1-4H3,(H,33,34);5H2,1-3H3/b6-5+,12-7+;/t26-;/m0./s1
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| InChIKey |
KHBDVZXSYMIABG-UYDPPMCSSA-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