General Information of the Compound
Compound ID
CP0052114
Compound Name
(4-ethyl-piperazin-1-yl)-(3-hydroxy-adamantan-1-yl)-methanone
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Structure
Formula
C17H28N2O2
Molecular Weight
292.423
Canonical SMILES
CCN1CCN(CC1)C(=O)C12CC3CC(CC(O)(C3)C1)C2
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InChI
InChI=1S/C17H28N2O2/c1-2-18-3-5-19(6-4-18)15(20)16-8-13-7-14(9-16)11-17(21,10-13)12-16/h13-14,21H,2-12H2,1H3
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InChIKey
ISSDMGAWOQIQGT-UHFFFAOYSA-N
Physicochemical Property
logP
1.4818
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
43.78
Hydrogen Bond Donor Count
1
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: 42918799
ChEMBL ID
CHEMBL395391
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: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 53000 nM
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