General Information of the Compound
Compound ID
CP0404629
Compound Name
6-{1-[2-Oxo-3-(4-trifluoromethyl-phenyl)-2H-pyridin-1-yl]-2-pyrrolidin-1-yl-ethyl}-4H-benzo[1,4]oxazin-3-one
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Structure
Formula
C26H24F3N3O3
Molecular Weight
483.49
Canonical SMILES
FC(F)(F)c1ccc(cc1)-c1cccn(C(CN2CCCC2)c2ccc3OCC(=O)Nc3c2)c1=O
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InChI
InChI=1S/C26H24F3N3O3/c27-26(28,29)19-8-5-17(6-9-19)20-4-3-13-32(25(20)34)22(15-31-11-1-2-12-31)18-7-10-23-21(14-18)30-24(33)16-35-23/h3-10,13-14,22H,1-2,11-12,15-16H2,(H,30,33)
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InChIKey
UNJYQCNNMVPFQL-UHFFFAOYSA-N
Physicochemical Property
logP
4.5502
Rotatable Bonds
5
Heavy Atom Count
35
Polar Areas
63.57
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
35

"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: 44269969
ChEMBL ID
CHEMBL15462
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: PT01200, Delta-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00983, Kappa-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 57 nM
   TI
   LI
   LO
   TS
Protein ID: PT01515, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS