General Information of the Compound
Compound ID
CP0331945
Compound Name
3-(3-Hydroxy-phenyl)-2,2-dimethyl-3-methylamino-N-(3-phenyl-propyl)-propionamide
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Structure
Formula
C21H28N2O2
Molecular Weight
340.467
Canonical SMILES
CNC(c1cccc(O)c1)C(C)(C)C(=O)NCCCc1ccccc1
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InChI
InChI=1S/C21H28N2O2/c1-21(2,19(22-3)17-12-7-13-18(24)15-17)20(25)23-14-8-11-16-9-5-4-6-10-16/h4-7,9-10,12-13,15,19,22,24H,8,11,14H2,1-3H3,(H,23,25)
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InChIKey
AHTQSMPGKJEFNT-UHFFFAOYSA-N
Physicochemical Property
logP
3.4279
Rotatable Bonds
8
Heavy Atom Count
25
Polar Areas
61.36
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
25

"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: 17798978
ChEMBL ID
CHEMBL347750
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki > 10000 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
Ki = 3.6 nM
   TI
   LI
   LO
   TS