General Information of the Compound
Compound ID
CP0064900
Compound Name
methyl (4aR,5S,8aR)-4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
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Structure
Formula
C22H29Cl2N3O3
Molecular Weight
454.398
Canonical SMILES
COC(=O)N1CCN([C@@H]2[C@H](CCC[C@@H]12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
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InChI
InChI=1S/C22H29Cl2N3O3/c1-30-22(29)26-11-12-27(20(28)14-15-7-8-16(23)17(24)13-15)21-18(5-4-6-19(21)26)25-9-2-3-10-25/h7-8,13,18-19,21H,2-6,9-12,14H2,1H3/t18-,19+,21+/m0/s1
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InChIKey
PAVYSOUZQLFNIW-QKNQBKEWSA-N
Physicochemical Property
logP
3.832
Rotatable Bonds
3
Heavy Atom Count
30
Polar Areas
53.09
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 90645386
ChEMBL ID
CHEMBL3299005
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)  1
1
EC50 = 110 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 9.4 nM
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 = 2355 nM
   TI
   LI
   LO
   TS