General Information of the Compound
| Compound ID |
CP0864177
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| Compound Name |
3-(4-((3aS,10bS)-3a-benzyl-4-oxo-5-(2-(phenylsulfonyl)ethyl)-4,5,6,10b-tetrahydro-3aH-benzo[e]oxazolo[4,5-c]azepin-2-yl)phenoxy)propyl acetate
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| Structure |
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| Formula |
C37H36N2O7S
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| Molecular Weight |
652.769
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| Canonical SMILES |
CC(=O)OCCCOc1ccc(C2=N[C@]3(Cc4ccccc4)C(=O)N(CCS(=O)(=O)c4ccccc4)Cc4ccccc4[C@@H]3O2)cc1
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| InChI |
InChI=1S/C37H36N2O7S/c1-27(40)44-22-10-23-45-31-19-17-29(18-20-31)35-38-37(25-28-11-4-2-5-12-28)34(46-35)33-16-9-8-13-30(33)26-39(36(37)41)21-24-47(42,43)32-14-6-3-7-15-32/h2-9,11-20,34H,10,21-26H2,1H3/t34-,37-/m0/s1
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| InChIKey |
VVMFLRARZHSLML-UNVMMQEESA-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