General Information of the Compound
Compound ID
CP0456005
Compound Name
3-[(2S)-2-hydroxy-3-(thiophen-2-ylmethylamino)propyl]-1-phenyl-8-[2-(2-thiophen-2-ylphenyl)ethyl]-1,3,8-triazaspiro[4.5]decan-4-one
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Structure
Formula
C33H38N4O2S2
Molecular Weight
586.827
Canonical SMILES
O[C@@H](CNCc1cccs1)CN1CN(c2ccccc2)C2(CCN(CCc3ccccc3-c3cccs3)CC2)C1=O
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InChI
InChI=1S/C33H38N4O2S2/c38-28(22-34-23-29-11-6-20-40-29)24-36-25-37(27-9-2-1-3-10-27)33(32(36)39)15-18-35(19-16-33)17-14-26-8-4-5-12-30(26)31-13-7-21-41-31/h1-13,20-21,28,34,38H,14-19,22-25H2/t28-/m0/s1
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InChIKey
FGDSEXAUHUQZAZ-NDEPHWFRSA-N
Physicochemical Property
logP
5.3107
Rotatable Bonds
11
Heavy Atom Count
41
Polar Areas
59.05
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
41

"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: 118726265
ChEMBL ID
CHEMBL3394747
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
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 29 nM
   TI
   LI
   LO
   TS
Protein ID: PT01360, Nociceptin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 160 nM
   TI
   LI
   LO
   TS