General Information of the Compound
| Compound ID |
CP0574394
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| Compound Name |
(3S,11S,11aS)-11-(7-methoxy-1,3-benzodioxol-5-yl)-3-(1-phenylethenyl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b][2,6]naphthyridin-6-one
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| Structure |
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| Formula |
C27H25N3O4
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| Molecular Weight |
455.514
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| Canonical SMILES |
COc1cc(cc2OCOc12)[C@@H]1[C@H]2CN[C@H](CN2C(=O)c2ccncc12)C(=C)c1ccccc1
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| InChI |
InChI=1S/C27H25N3O4/c1-16(17-6-4-3-5-7-17)21-14-30-22(13-29-21)25(20-12-28-9-8-19(20)27(30)31)18-10-23(32-2)26-24(11-18)33-15-34-26/h3-12,21-22,25,29H,1,13-15H2,2H3/t21-,22-,25+/m1/s1
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| InChIKey |
MOWWAPPUHRKMJW-RQTOMXEWSA-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