General Information of the Compound
Compound ID
CP0393958
Compound Name
propan-2-yl 2-[(4aR,5S,8aS)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]acetate
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Structure
Formula
C25H35Cl2N3O3
Molecular Weight
496.479
Canonical SMILES
CC(C)OC(=O)CN1CCN([C@@H]2[C@H](CCC[C@H]12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
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InChI
InChI=1S/C25H35Cl2N3O3/c1-17(2)33-24(32)16-29-12-13-30(23(31)15-18-8-9-19(26)20(27)14-18)25-21(6-5-7-22(25)29)28-10-3-4-11-28/h8-9,14,17,21-22,25H,3-7,10-13,15-16H2,1-2H3/t21-,22-,25+/m0/s1
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InChIKey
QEKBZXUBRBSQAQ-WRALFONMSA-N
Physicochemical Property
logP
4.0172
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
53.09
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 137636954
ChEMBL ID
CHEMBL4064388
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: PT00983, Kappa-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 5 nM
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