General Information of the Compound
Compound ID
CP0398693
Compound Name
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-hydroxy-2,2-diphenylacetamide
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Structure
Formula
C21H24N2O2
Molecular Weight
336.435
Canonical SMILES
OC(C(=O)N[C@H]1CN2CCC1CC2)(c1ccccc1)c1ccccc1
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InChI
InChI=1S/C21H24N2O2/c24-20(22-19-15-23-13-11-16(19)12-14-23)21(25,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,25H,11-15H2,(H,22,24)/t19-/m0/s1
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InChIKey
UMNOHXLPNDJCMM-IBGZPJMESA-N
Physicochemical Property
logP
2.1329
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
52.57
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
25

"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: 118728610
ChEMBL ID
CHEMBL3401640
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: PT01310, Muscarinic acetylcholine receptor M1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 6.1 nM
   TI
   LI
   LO
   TS
Protein ID: PT01198, Muscarinic acetylcholine receptor M2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 35.1 nM
   TI
   LI
   LO
   TS
Protein ID: PT01266, Muscarinic acetylcholine receptor M3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 15 nM
   TI
   LI
   LO
   TS