General Information of the Compound
| Compound ID |
CP0399194
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| Compound Name |
3-benzyl-6-(3-methoxyphenylsulfonyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
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| Structure |
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| Formula |
C26H26N2O3S
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| Molecular Weight |
446.572
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| Canonical SMILES |
COc1cccc(c1)S(=O)(=O)n1c2CCN(Cc3ccccc3)CCc2c2ccccc12
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| InChI |
InChI=1S/C26H26N2O3S/c1-31-21-10-7-11-22(18-21)32(29,30)28-25-13-6-5-12-23(25)24-14-16-27(17-15-26(24)28)19-20-8-3-2-4-9-20/h2-13,18H,14-17,19H2,1H3
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| InChIKey |
ZYVDXERBKRTATC-UHFFFAOYSA-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