General Information of the Compound
| Compound ID |
CP0919534
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| Compound Name |
(5S,11S)-11-(4-chlorobenzyl)-5-(thiophen-3-ylmethyl)-2,3,4,5,10,11,13,14-octahydrospiro[benzo[q][1,4,7,10,13]oxatetraazacyclooctadecine-8,1'-cyclopentane]-6,9,12(7H)-trione
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| Structure |
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| Formula |
C33H37ClN4O4S
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| Molecular Weight |
621.203
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| Canonical SMILES |
O=C1NC2(CCCC2)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)NC/C=C\c2ccccc2OCCN[C@H]1Cc1ccsc1
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| InChI |
InChI=1S/C33H37ClN4O4S/c34-26-11-9-23(10-12-26)20-28-30(39)36-16-5-7-25-6-1-2-8-29(25)42-18-17-35-27(21-24-13-19-43-22-24)31(40)38-33(32(41)37-28)14-3-4-15-33/h1-2,5-13,19,22,27-28,35H,3-4,14-18,20-21H2,(H,36,39)(H,37,41)(H,38,40)/b7-5-/t27-,28-/m0/s1
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| InChIKey |
VVSYRAPLIWANLP-KGBPSVAISA-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