General Information of the Compound
Compound ID
CP0396910
Compound Name
1-(2,4-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
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Structure
Formula
C16H16Cl2N2O
Molecular Weight
323.223
Canonical SMILES
Cc1nn(c2CC(C)(C)CC(=O)c12)-c1ccc(Cl)cc1Cl
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InChI
InChI=1S/C16H16Cl2N2O/c1-9-15-13(7-16(2,3)8-14(15)21)20(19-9)12-5-4-10(17)6-11(12)18/h4-6H,7-8H2,1-3H3
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InChIKey
MXIFDEWABPGBOL-UHFFFAOYSA-N
Physicochemical Property
logP
4.64262
Rotatable Bonds
1
Heavy Atom Count
21
Polar Areas
34.89
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
21

"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: 715222
ChEMBL ID
CHEMBL3325713
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
IC50 = 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
IC50 = 2650 nM
   TI
   LI
   LO
   TS
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)  1
1
EC50 = 150 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 7890 nM
   TI
   LI
   LO
   TS