General Information of the Compound
Compound ID
CP0490986
Compound Name
3-(3,5-difluoro-2-methylphenoxy)-N-ethyl-N-(6-methoxypyridin-3-yl)azetidine-1-carboxamide
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Structure
Formula
C19H21F2N3O3
Molecular Weight
377.391
Canonical SMILES
CCN(C(=O)N1CC(C1)Oc1cc(F)cc(F)c1C)c1ccc(OC)nc1
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InChI
InChI=1S/C19H21F2N3O3/c1-4-24(14-5-6-18(26-3)22-9-14)19(25)23-10-15(11-23)27-17-8-13(20)7-16(21)12(17)2/h5-9,15H,4,10-11H2,1-3H3
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InChIKey
NGAQBIGDIQHREL-UHFFFAOYSA-N
Physicochemical Property
logP
3.38632
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
54.9
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 46881890
ChEMBL ID
CHEMBL1093744
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: PT01658, Oxytocin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 36.7 nM
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