General Information of the Compound
Compound ID
CP0397801
Compound Name
3-[(2S)-2-hydroxy-3-[(2-methylphenyl)methylamino]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
C36H42N4O2S
Molecular Weight
594.825
Canonical SMILES
Cc1ccccc1CNC[C@H](O)CN1CN(c2ccccc2)C2(CCN(CCc3ccccc3-c3cccs3)CC2)C1=O
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InChI
InChI=1S/C36H42N4O2S/c1-28-10-5-6-12-30(28)24-37-25-32(41)26-39-27-40(31-13-3-2-4-14-31)36(35(39)42)18-21-38(22-19-36)20-17-29-11-7-8-15-33(29)34-16-9-23-43-34/h2-16,23,32,37,41H,17-22,24-27H2,1H3/t32-/m0/s1
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InChIKey
QANXQUIDCAPTKB-YTTGMZPUSA-N
Physicochemical Property
logP
5.55762
Rotatable Bonds
11
Heavy Atom Count
43
Polar Areas
59.05
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
43

"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: 118726267
ChEMBL ID
CHEMBL3394749
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 = 69 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 = 14 nM
   TI
   LI
   LO
   TS