General Information of the Compound
Compound ID
CP0376895
Compound Name
(S)-((S)-9-Benzhydryl-8-aza-tricyclo[5.3.1.0*3,8*]undec-10-yl)-(2-methoxy-benzyl)-amine
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Structure
Formula
C31H36N2O
Molecular Weight
452.642
Canonical SMILES
COc1ccccc1CNC1C2CC3CCCC(C2)N3[C@H]1C(c1ccccc1)c1ccccc1
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InChI
InChI=1S/C31H36N2O/c1-34-28-18-9-8-15-24(28)21-32-30-25-19-26-16-10-17-27(20-25)33(26)31(30)29(22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-9,11-15,18,25-27,29-32H,10,16-17,19-21H2,1H3/t25?,26?,27?,30?,31-/m0/s1
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InChIKey
SQHKCBLNRNKPNQ-HMPIOLDBSA-N
Physicochemical Property
logP
6.0008
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
24.5
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
34

"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: 44328425
ChEMBL ID
CHEMBL442962
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 = 4.1 nM
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