General Information of the Compound
Compound ID
CP0894591
Compound Name
(2S,3S)-2-Benzhydryl-1-benzyl-3-(2-methoxy-benzylamino)-1-azonia-bicyclo[2.2.2]octane bromide
    Show/Hide
Structure
Formula
C35H39BrN2O
Molecular Weight
583.614
Canonical SMILES
COc1ccccc1CN[C@H]1C2CC[N+](Cc3ccccc3)(CC2)[C@H]1C(c1ccccc1)c1ccccc1.[Br-]
    Show/Hide
InChI
InChI=1S/C35H39N2O.BrH/c1-38-32-20-12-11-19-31(32)25-36-34-30-21-23-37(24-22-30,26-27-13-5-2-6-14-27)35(34)33(28-15-7-3-8-16-28)29-17-9-4-10-18-29;/h2-20,30,33-36H,21-26H2,1H3;1H/q+1;/p-1/t30?,34-,35-,37?;/m0./s1
    Show/Hide
InChIKey
NXVZJNJWOCKOCR-VVHVUTEYSA-M
Physicochemical Property
logP
3.7987
Rotatable Bonds
9
Heavy Atom Count
39
Polar Areas
21.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
39

"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
CID: 44270548
ChEMBL ID
CHEMBL15970
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: PT01410, Substance-P receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000228 IM-9 Homo sapiens (Human)  1
1
IC50 = 332 nM
   TI
   LI
   LO
   TS