General Information of the Compound
| Compound ID |
CP0633846
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| Compound Name |
{[20-({dimethyl[(4-nitrophenyl)methyl]azaniumyl}methyl)-3,13-diazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{14,19}]icosa-1(20),4,6,8,10,14(19),15,17-octaen-10-yl]methyl}dimethyl[(4-nitrophenyl)methyl]azanium dibromide
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| Structure |
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| Formula |
C38H40Br2N6O4
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| Molecular Weight |
804.584
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| Canonical SMILES |
C[N+](C)(Cc1ccc([N+](=O)[O-])cc1)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)Cc3ccc([N+](=O)[O-])cc3)c3ccccc3n1C2.[Br-].[Br-]
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| InChI |
InChI=1S/C38H40N6O4.2BrH/c1-43(2,23-27-13-17-29(18-14-27)41(45)46)25-33-31-9-5-7-11-35(31)39-22-38-34(32-10-6-8-12-36(32)40(38)21-37(33)39)26-44(3,4)24-28-15-19-30(20-16-28)42(47)48;;/h5-20H,21-26H2,1-4H3;2*1H/q+2;;/p-2
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| InChIKey |
AKEMSLQKCWUTEN-UHFFFAOYSA-L
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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
Protein ID: PT02227, 5-hydroxytryptamine receptor 3A
Protein ID: PT05068, Glycine receptor subunit alpha-1