General Information of the Compound
Compound ID
CP0539939
Compound Name
(5S,8S)-6-[(2-methoxyphenyl)methyl]-8-phenyl-1,6-diazabicyclo[3.2.1]octane
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Structure
Formula
C20H24N2O
Molecular Weight
308.425
Canonical SMILES
COc1ccccc1CN1CN2CCC[C@H]1[C@@H]2c1ccccc1
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InChI
InChI=1S/C20H24N2O/c1-23-19-12-6-5-10-17(19)14-22-15-21-13-7-11-18(22)20(21)16-8-3-2-4-9-16/h2-6,8-10,12,18,20H,7,11,13-15H2,1H3/t18-,20-/m0/s1
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InChIKey
FIBILZWMDFTWPK-ICSRJNTNSA-N
Physicochemical Property
logP
3.674
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
15.71
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 10357939
SID: 15370814
ChEMBL ID
CHEMBL340559
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 = 0.6166 nM
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