General Information of the Compound
| Compound ID |
CP0633851
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1S,11S,13S,18R,20R,27S,29R,30R,31S,35E)-35-(2-hydroxyethylidene)-14,26-bis[(4-nitrophenyl)methyl]-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 dibromide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C52H54Br2N6O6
|
||||||||||||||||||
| Molecular Weight |
1018.848
|
||||||||||||||||||
| Canonical SMILES |
O=[N+]([O-])c1ccc(C[N+]23CCC4[C@@H]5/C(=C\N6c7ccccc7[C@@]78CC[N+]9(Cc%10ccc([N+](=O)[O-])cc%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)cc1.[Br-].[Br-]
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C52H54N6O6.2BrH/c59-24-19-35-31-57(29-33-10-14-38(15-11-33)55(60)61)22-18-40-46(57)26-41(35)43-28-53-45-9-5-4-8-44(45)52-21-23-58(30-34-12-16-39(17-13-34)56(62)63)32-36-20-25-64-51(48(50(52)53)42(36)27-47(52)58)54(49(40)43)37-6-2-1-3-7-37;;/h1-17,19-20,28,40-42,46-51,59H,18,21-27,29-32H2;2*1H/q+2;;/p-2/b35-19-,43-28-;;/t40?,41-,42-,46-,47-,48+,49+,50-,51+,52+,57?,58?;;/m0../s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JKQCYYLFNPUCJQ-WZHDNETFSA-L
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02227, 5-hydroxytryptamine receptor 3A
Protein ID: PT05068, Glycine receptor subunit alpha-1