General Information of the Compound
| Compound ID |
CP0667009
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| Compound Name |
(S)-2-[(2E,4E)-Hexadienoyl]-7-(2-{5-methyl-2-[(1E)-1-methylbuten-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 |
C31H43N3O5
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| Molecular Weight |
537.701
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| Canonical SMILES |
C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C(C)=C/CC)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
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| InChI |
InChI=1S/C27H32N2O5.C4H11N/c1-5-7-8-10-25(30)29-17-21-15-22(12-11-20(21)16-24(29)27(31)32)33-14-13-23-19(4)34-26(28-23)18(3)9-6-2;1-4(2,3)5/h5,7-12,15,24H,6,13-14,16-17H2,1-4H3,(H,31,32);5H2,1-3H3/b7-5+,10-8+,18-9+;/t24-;/m0./s1
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| InChIKey |
HYYXCKYRDBFMBH-ICVDDYDLSA-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