General Information of the Compound
| Compound ID |
CP0633395
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| Compound Name |
(1S,9R,18R,19S,21R,22R,23R,25R,32S,34R,35R,36S)-15,31-dibenzyl-24-phenyl-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 |
C52H56Br2N4O2
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| Molecular Weight |
928.854
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| Canonical SMILES |
C1=C2C[N+]3(Cc4ccccc4)CC[C@@H]4[C@@H]5[C@H]([C@@H](OC1)N1c6ccccc6[C@@]67CC[N+]8(Cc9ccccc9)CC9=CCO[C@H]([C@@H]([C@H]16)[C@H]9C[C@@H]78)N5c1ccccc1)[C@H]2C[C@@H]43.[Br-].[Br-]
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| InChI |
InChI=1S/C52H56N4O2.2BrH/c1-4-12-34(13-5-1)30-55-24-20-39-44(55)28-40-36(32-55)21-26-57-50-46(40)48(39)53(38-16-8-3-9-17-38)51-47-41-29-45-52(42-18-10-11-19-43(42)54(50)49(47)52)23-25-56(45,33-37(41)22-27-58-51)31-35-14-6-2-7-15-35;;/h1-19,21-22,39-41,44-51H,20,23-33H2;2*1H/q+2;;/p-2/t39-,40-,41-,44-,45-,46+,47+,48+,49-,50+,51+,52+,55?,56?;;/m0../s1
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| InChIKey |
RYIMMAUZEHWVRP-JJDXUFKPSA-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