General Information of the Compound
Compound ID
CP0421120
Compound Name
[2-(4-hydroxyphenyl)-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
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Structure
Formula
C27H32N4O2
Molecular Weight
444.579
Canonical SMILES
Oc1ccc(cc1)-n1nc2CCC(Cc2c1C(=O)N1CCCCC1)NCCc1ccccc1
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InChI
InChI=1S/C27H32N4O2/c32-23-12-10-22(11-13-23)31-26(27(33)30-17-5-2-6-18-30)24-19-21(9-14-25(24)29-31)28-16-15-20-7-3-1-4-8-20/h1,3-4,7-8,10-13,21,28,32H,2,5-6,9,14-19H2
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InChIKey
NKJRGQRURURYMH-UHFFFAOYSA-N
Physicochemical Property
logP
3.8936
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
70.39
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 155554849
ChEMBL ID
CHEMBL4550537
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: PT01509, Sigma non-opioid intracellular receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 316.23 nM
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