General Information of the Compound
Compound ID
CP0465108
Compound Name
1-[(4aS,8S,8aR)-8-[(3S)-3-hydroxypyrrolidin-1-yl]-4-(1,2-oxazol-3-ylmethylsulfonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(4-chlorophenyl)ethanone
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Structure
Formula
C24H31ClN4O5S
Molecular Weight
523.055
Canonical SMILES
O[C@H]1CCN(C1)[C@H]1CCC[C@H]2[C@@H]1N(CCN2S(=O)(=O)Cc1ccon1)C(=O)Cc1ccc(Cl)cc1
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InChI
InChI=1S/C24H31ClN4O5S/c25-18-6-4-17(5-7-18)14-23(31)28-11-12-29(35(32,33)16-19-9-13-34-26-19)22-3-1-2-21(24(22)28)27-10-8-20(30)15-27/h4-7,9,13,20-22,24,30H,1-3,8,10-12,14-16H2/t20-,21-,22-,24+/m0/s1
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InChIKey
LKHLWYRFNPPXRF-GRSYGWAWSA-N
Physicochemical Property
logP
1.901
Rotatable Bonds
6
Heavy Atom Count
35
Polar Areas
107.19
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 137656159
ChEMBL ID
CHEMBL4096405
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 = 6.9 nM
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