General Information of the Compound
Compound ID
CP0535704
Compound Name
4-(3-hydroxyphenyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
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Structure
Formula
C23H28N2O3
Molecular Weight
380.488
Canonical SMILES
CC1OC2(CCN(CCc3ccccc3)CC2)CN(C1=O)c1cccc(O)c1
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InChI
InChI=1S/C23H28N2O3/c1-18-22(27)25(20-8-5-9-21(26)16-20)17-23(28-18)11-14-24(15-12-23)13-10-19-6-3-2-4-7-19/h2-9,16,18,26H,10-15,17H2,1H3
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InChIKey
SVTYKQJVCXBJNT-UHFFFAOYSA-N
Physicochemical Property
logP
3.2212
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
53.01
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 118567552
ChEMBL ID
CHEMBL4471711
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: 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
EC50 > 1000 nM
   TI
   LI
   LO
   TS
2
Ki = 727 nM
   TI
   LI
   LO
   TS
Protein ID: PT01509, Sigma non-opioid intracellular receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 55 nM
   TI
   LI
   LO
   TS