General Information of the Compound
Compound ID
CP0443506
Compound Name
(2S)-4-[(4-chlorophenyl)methyl]-2-[(6-chloropyridin-2-yl)oxymethyl]morpholine
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Structure
Formula
C17H18Cl2N2O2
Molecular Weight
353.249
Canonical SMILES
Clc1ccc(CN2CCO[C@H](COc3cccc(Cl)n3)C2)cc1
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InChI
InChI=1S/C17H18Cl2N2O2/c18-14-6-4-13(5-7-14)10-21-8-9-22-15(11-21)12-23-17-3-1-2-16(19)20-17/h1-7,15H,8-12H2/t15-/m0/s1
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InChIKey
UFMUMDXPAMWLIC-HNNXBMFYSA-N
Physicochemical Property
logP
3.6682
Rotatable Bonds
5
Heavy Atom Count
23
Polar Areas
34.59
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
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: 127030612
ChEMBL ID
CHEMBL3792725
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: PT01161, D(4) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  2
1
IC50 = 100 nM
   TI
   LI
   LO
   TS
2
Ki = 29 nM
   TI
   LI
   LO
   TS