General Information of the Compound
| Compound ID |
CP0633631
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| Compound Name |
(1S,9R,18R,19S,21R,22R,23R,25R,32S,34R,35R,36S)-24-phenyl-15,31-bis(prop-2-en-1-yl)-10,26-dioxa-8,15,24,31-tetraazaundecacyclo[29.5.2.0^{1,32}.0^{2,7}.0^{8,36}.0^{9,22}.0^{13,21}.0^{15,19}.0^{18,23}.0^{25,35}.0^{29,34}]octatriaconta-2,4,6,12,28-pentaene-15,31-diium dibromide
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| Structure |
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| Formula |
C44H52Br2N4O2
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| Molecular Weight |
828.734
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| Canonical SMILES |
C=CC[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(CC=C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[Br-].[Br-]
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| InChI |
InChI=1S/C44H52N4O2.2BrH/c1-3-18-47-20-14-31-36(47)24-32-28(26-47)15-22-49-42-38(32)40(31)45(30-10-6-5-7-11-30)43-39-33-25-37-44(34-12-8-9-13-35(34)46(42)41(39)44)17-21-48(37,19-4-2)27-29(33)16-23-50-43;;/h3-13,15-16,31-33,36-43H,1-2,14,17-27H2;2*1H/q+2;;/p-2/t31-,32-,33-,36-,37-,38+,39+,40+,41-,42+,43+,44+,47?,48?;;/m0../s1
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| InChIKey |
FUSIITLPTACWMA-XYRKINJJSA-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