General Information of the Compound
Compound ID
CP0516295
Compound Name
((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl)-(4-chloro-benzyl)-amine
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Structure
Formula
C27H29ClN2
Molecular Weight
416.996
Canonical SMILES
Clc1ccc(CN[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc1
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InChI
InChI=1S/C27H29ClN2/c28-24-13-11-20(12-14-24)19-29-26-23-15-17-30(18-16-23)27(26)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,23,25-27,29H,15-19H2/t26-,27-/m0/s1
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InChIKey
AVOBUSCWJGQAJM-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).

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PubChem ID
CID: 44321457
ChEMBL ID
CHEMBL433336
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)  2
1
IC50 = 1890 nM
   TI
   LI
   LO
   TS
2
IC50 = 1905.46 nM
   TI
   LI
   LO
   TS