General Information of the Compound
Compound ID
CP0075030
Compound Name
1-{3-[4-(tert-butyl)phenyl]-5-[2-(N,N-dimethylamino)ethyl]-(1,2,4-triazol-4-yl)}-3-phenol
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Structure
Formula
C22H28N4O
Molecular Weight
364.493
Canonical SMILES
CN(C)CCc1nnc(-c2ccc(cc2)C(C)(C)C)n1-c1cccc(O)c1
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InChI
InChI=1S/C22H28N4O/c1-22(2,3)17-11-9-16(10-12-17)21-24-23-20(13-14-25(4)5)26(21)18-7-6-8-19(27)15-18/h6-12,15,27H,13-14H2,1-5H3
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InChIKey
GXCHDJZRSKYWDS-UHFFFAOYSA-N
Physicochemical Property
logP
4.0415
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
54.18
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 11717551
SID: 16822583
ChEMBL ID
CHEMBL377786
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
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 900 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 > 10000 nM
   TI
   LI
   LO
   TS
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
Ki > 10000 nM
   TI
   LI
   LO
   TS