General Information of the Compound
Compound ID
CP0304158
Compound Name
((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl)-(2-chloro-benzyl)-amine
    Show/Hide
Structure
Formula
C27H29ClN2
Molecular Weight
416.996
Canonical SMILES
Clc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
    Show/Hide
InChI
InChI=1S/C27H29ClN2/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,29H,15-19H2/t26-,27-/m0/s1
    Show/Hide
InChIKey
LURXNRSWKKLLDE-SVBPBHIXSA-N
Physicochemical Property
logP
5.7245
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
15.27
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
30

"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: 44275987
ChEMBL ID
CHEMBL282331
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 = 33.3 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 56 nM