General Information of the Compound
| Compound ID |
CP0633847
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| Compound Name |
(1S,11S,13S,17R,18R,20R,27S,29R,30R,31S,35E)-14,26-bis[(3,4-dimethoxyphenyl)methyl]-35-(2-hydroxyethylidene)-19-phenyl-21-oxa-8,14,19,26-tetraazadecacyclo[24.5.2.2^{11,14}.0^{1,27}.0^{2,7}.0^{8,31}.0^{10,18}.0^{13,17}.0^{20,30}.0^{24,29}]pentatriaconta-2,4,6,9,23-pentaene-14,26-diium dichloride
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| Structure |
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| Formula |
C56H64Cl2N4O6
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| Molecular Weight |
960.056
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| Canonical SMILES |
COc1ccc(C[N+]23CC[C@@H]4[C@@H]5/C(=C\N6c7ccccc7[C@@]78CC[N+]9(Cc%10ccc(OC)c(OC)c%10)CC%10=CCO[C@H]([C@@H]([C@H]67)[C@H]%10C[C@@H]89)N5c5ccccc5)[C@@H](C[C@@H]42)/C(=C\CO)C3)cc1OC.[Cl-].[Cl-]
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| InChI |
InChI=1S/C56H64N4O6.2ClH/c1-62-47-16-14-35(26-49(47)64-3)31-59-22-18-40-46(59)28-41(37(33-59)19-24-61)43-30-57-45-13-9-8-12-44(45)56-21-23-60(32-36-15-17-48(63-2)50(27-36)65-4)34-38-20-25-66-55(52(54(56)57)42(38)29-51(56)60)58(53(40)43)39-10-6-5-7-11-39;;/h5-17,19-20,26-27,30,40-42,46,51-55,61H,18,21-25,28-29,31-34H2,1-4H3;2*1H/q+2;;/p-2/b37-19-,43-30-;;/t40-,41-,42-,46-,51-,52+,53+,54-,55+,56+,59?,60?;;/m0../s1
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| InChIKey |
SSDBSZARTBSRRD-KTQKYGKGSA-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