General Information of the Compound
| Compound ID |
CP0634165
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| Compound Name |
(1S,9R,18R,19S,21R,22R,23R,25R,32S,34R,35R,36S)-15,31-dimethyl-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 diiodide
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| Structure |
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| Formula |
C40H48I2N4O2
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| Molecular Weight |
870.658
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| Canonical SMILES |
C[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(C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[I-].[I-]
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| InChI |
InChI=1S/C40H48N4O2.2HI/c1-43-16-12-27-32(43)20-28-24(22-43)13-18-45-38-34(28)36(27)41(26-8-4-3-5-9-26)39-35-29-21-33-40(15-17-44(33,2)23-25(29)14-19-46-39)30-10-6-7-11-31(30)42(38)37(35)40;;/h3-11,13-14,27-29,32-39H,12,15-23H2,1-2H3;2*1H/q+2;;/p-2/t27-,28-,29-,32-,33-,34+,35+,36+,37-,38+,39+,40+,43?,44?;;/m0../s1
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| InChIKey |
VJSCAPXAYUYCDD-MBOLQDAKSA-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: PT05068, Glycine receptor subunit alpha-1
Protein ID: PT01846, Neuronal acetylcholine receptor subunit alpha-7