General Information of the Compound
| Compound ID |
CP0436188
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| Compound Name |
1N-{3-[2-hydroxy-(1R,2S,4aR,13bS)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquino[3,2-a]b-carbolin-1-ylcarboxamido]propyl}-2-hydroxy-(1S,2R,4aS,13bR,14aR)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquino[3,2-a]
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| Structure |
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| Formula |
C43H54N6O4
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| Molecular Weight |
718.943
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| Canonical SMILES |
O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3CC2[C@H]1C(=O)NCCCNC(=O)[C@@H]1[C@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@@H]12
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| InChI |
InChI=1S/C43H54N6O4/c50-36-12-10-24-22-48-18-14-28-26-6-1-3-8-32(26)46-40(28)34(48)20-30(24)38(36)42(52)44-16-5-17-45-43(53)39-31-21-35-41-29(27-7-2-4-9-33(27)47-41)15-19-49(35)23-25(31)11-13-37(39)51/h1-4,6-9,24-25,30-31,34-39,46-47,50-51H,5,10-23H2,(H,44,52)(H,45,53)/t24-,25+,30-,31?,34-,35+,36-,37+,38+,39-/m1/s1
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| InChIKey |
OIXDQFQFMZDLEJ-XXTHQMTASA-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