General Information of the Compound
Compound ID
CP0380896
Compound Name
1-[(4aR,8S,8aR)-4-benzyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone
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Structure
Formula
C27H33Cl2N3O
Molecular Weight
486.487
Canonical SMILES
Clc1ccc(CC(=O)N2CCN(Cc3ccccc3)[C@@H]3CCC[C@@H]([C@@H]23)N2CCCC2)cc1Cl
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InChI
InChI=1S/C27H33Cl2N3O/c28-22-12-11-21(17-23(22)29)18-26(33)32-16-15-31(19-20-7-2-1-3-8-20)25-10-6-9-24(27(25)32)30-13-4-5-14-30/h1-3,7-8,11-12,17,24-25,27H,4-6,9-10,13-16,18-19H2/t24-,25+,27+/m0/s1
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InChIKey
JSWMYIDCXMVIHJ-ZWEKWIFMSA-N
Physicochemical Property
logP
5.2658
Rotatable Bonds
5
Heavy Atom Count
33
Polar Areas
26.79
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
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: 90645383
ChEMBL ID
CHEMBL3299002
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
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 > 1000 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)  2
1
EC50 = 29 nM
   TI
   LI
   LO
   TS
2
EC50 = 490 nM
   TI
   LI
   LO
   TS
Protein ID: PT01515, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  2
1
IC50 > 1000 nM
   TI
   LI
   LO
   TS
2
Ki = 3900 nM
   TI
   LI
   LO
   TS