General Information of the Compound
Compound ID
CP0472291
Compound Name
(2S)-4-[(6-fluoro-1H-indol-3-yl)methyl]-2-[(6-fluoropyridin-2-yl)oxymethyl]morpholine
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Structure
Formula
C19H19F2N3O2
Molecular Weight
359.376
Canonical SMILES
Fc1ccc2c(CN3CCO[C@H](COc4cccc(F)n4)C3)c[nH]c2c1
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InChI
InChI=1S/C19H19F2N3O2/c20-14-4-5-16-13(9-22-17(16)8-14)10-24-6-7-25-15(11-24)12-26-19-3-1-2-18(21)23-19/h1-5,8-9,15,22H,6-7,10-12H2/t15-/m0/s1
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InChIKey
NZASLZKSUGCORX-HNNXBMFYSA-N
Physicochemical Property
logP
3.1209
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
50.38
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 127028181
ChEMBL ID
CHEMBL3794013
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 = 76 nM
   TI
   LI
   LO
   TS
2
Ki = 21 nM
   TI
   LI
   LO
   TS