General Information of the Compound
| Compound ID |
CP0633630
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1S,9R,18R,19S,21R,22R,23R,25R,32S,34R,35R,36S)-15,31-bis(cyclohex-2-en-1-yl)-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-bis(ylium) dibromide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C50H60Br2N4O2
|
||||||||||||||||||
| Molecular Weight |
908.864
|
||||||||||||||||||
| Canonical SMILES |
C1=CC([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(C7C=CCCC7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)CCC1.[Br-].[Br-]
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C50H60N4O2.2BrH/c1-4-12-34(13-5-1)51-46-37-20-24-53(35-14-6-2-7-15-35)30-32-21-26-55-48(44(46)38(32)28-42(37)53)52-41-19-11-10-18-40(41)50-23-25-54(36-16-8-3-9-17-36)31-33-22-27-56-49(51)45(47(50)52)39(33)29-43(50)54;;/h1,4-6,8,10-14,16,18-19,21-22,35-39,42-49H,2-3,7,9,15,17,20,23-31H2;2*1H/q+2;;/p-2/t35?,36?,37-,38-,39-,42-,43-,44+,45+,46+,47-,48+,49+,50+,53?,54?;;/m0../s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
MBYMMLFMGIPHJE-CGYIOGRBSA-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: PT05068, Glycine receptor subunit alpha-1
Protein ID: PT01846, Neuronal acetylcholine receptor subunit alpha-7