General Information of the Compound
Compound ID
CP0451779
Compound Name
(2S)-2-amino-N-[(4R)-6-(1-benzofuran-2-ylmethyl)-1-benzoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
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Structure
Formula
C38H36F3N3O6
Molecular Weight
687.715
Canonical SMILES
OC(=O)C(F)(F)F.Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(Cc3cc4ccccc4o3)cc12
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InChI
InChI=1S/C36H35N3O4.C2HF3O2/c1-22-16-27(40)17-23(2)29(22)21-31(37)35(41)38-32-14-15-39(36(42)25-8-4-3-5-9-25)33-13-12-24(19-30(32)33)18-28-20-26-10-6-7-11-34(26)43-28;3-2(4,5)1(6)7/h3-13,16-17,19-20,31-32,40H,14-15,18,21,37H2,1-2H3,(H,38,41);(H,6,7)/t31-,32+;/m0./s1
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InChIKey
BZFBFEOBEMVLFS-XJEPUKKESA-N
Physicochemical Property
logP
6.75714
Rotatable Bonds
7
Heavy Atom Count
50
Polar Areas
146.1
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
Complexity
50

"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: 155527040
ChEMBL ID
CHEMBL4459439
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: PT01526, Delta-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000049 C6 Rattus norvegicus (Rat)  1
1
Ki = 0.64 nM
   TI
   LI
   LO
   TS
Protein ID: PT00983, Kappa-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 100 nM
   TI
   LI
   LO
   TS
Protein ID: PT01549, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000049 C6 Rattus norvegicus (Rat)  2
1
EC50 = 12 nM
   TI
   LI
   LO
   TS
2
Ki = 0.35 nM
   TI
   LI
   LO
   TS