General Information of the Compound
| Compound ID |
CP0633632
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| Compound Name |
(1S,9R,18R,19S,21R,22R,23R,25R,32S,34R,35R,36S)-15,31-bis[(4-bromophenyl)methyl]-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 |
C52H54Br4N4O2
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| Molecular Weight |
1086.646
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| Canonical SMILES |
Brc1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc(Br)cc7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1.[Br-].[Br-]
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| InChI |
InChI=1S/C52H54Br2N4O2.2BrH/c53-36-14-10-32(11-15-36)28-57-22-18-39-44(57)26-40-34(30-57)19-24-59-50-46(40)48(39)55(38-6-2-1-3-7-38)51-47-41-27-45-52(42-8-4-5-9-43(42)56(50)49(47)52)21-23-58(45,31-35(41)20-25-60-51)29-33-12-16-37(54)17-13-33;;/h1-17,19-20,39-41,44-51H,18,21-31H2;2*1H/q+2;;/p-2/t39-,40-,41-,44-,45-,46+,47+,48+,49-,50+,51+,52+,57?,58?;;/m0../s1
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| InChIKey |
PYVYQZKNFYHFNG-XSHQRCBMSA-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