General Information of the Compound
| Compound ID |
CP0077862
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| Compound Name |
4-[((1R,2S,4aR,13bS)-2-Hydroxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydro-indolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carbonyl)-amino]-butyric acid benzyl ester
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| Structure |
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| Formula |
C31H37N3O4
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| Molecular Weight |
515.654
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| Canonical SMILES |
O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3CC2[C@H]1C(=O)NCCCC(=O)OCc1ccccc1
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| InChI |
InChI=1S/C31H37N3O4/c35-27-13-12-21-18-34-16-14-23-22-9-4-5-10-25(22)33-30(23)26(34)17-24(21)29(27)31(37)32-15-6-11-28(36)38-19-20-7-2-1-3-8-20/h1-5,7-10,21,24,26-27,29,33,35H,6,11-19H2,(H,32,37)/t21-,24?,26-,27-,29+/m0/s1
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| InChIKey |
JZGCFEQRHXUOAB-BUCDTFABSA-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