General Information of the Compound
Compound ID
CP0469817
Compound Name
ethyl 2-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methoxy]acetate
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Structure
Formula
C24H31NO3
Molecular Weight
381.516
Canonical SMILES
CCOC(=O)COCc1ccc(cc1)-c1ccc(CCN2CCC[C@H]2C)cc1
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InChI
InChI=1S/C24H31NO3/c1-3-28-24(26)18-27-17-21-8-12-23(13-9-21)22-10-6-20(7-11-22)14-16-25-15-4-5-19(25)2/h6-13,19H,3-5,14-18H2,1-2H3/t19-/m1/s1
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InChIKey
VGGWQMVERJCXME-LJQANCHMSA-N
Physicochemical Property
logP
4.4601
Rotatable Bonds
9
Heavy Atom Count
28
Polar Areas
38.77
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 78324475
ChEMBL ID
CHEMBL3427228
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: PT01194, Histamine H3 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 0.67 nM
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