General Information of the Compound
Compound ID
CP0458009
Compound Name
1-adamantyl-(4-benzylsulfonylpiperazin-1-yl)methanone
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Structure
Formula
C22H30N2O3S
Molecular Weight
402.56
Canonical SMILES
O=C(N1CCN(CC1)S(=O)(=O)Cc1ccccc1)C12CC3CC(CC(C3)C1)C2
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InChI
InChI=1S/C22H30N2O3S/c25-21(22-13-18-10-19(14-22)12-20(11-18)15-22)23-6-8-24(9-7-23)28(26,27)16-17-4-2-1-3-5-17/h1-5,18-20H,6-16H2
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InChIKey
ZIYQYRNEJLMDBH-UHFFFAOYSA-N
Physicochemical Property
logP
2.877
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
57.69
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
28

"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: 32648983
ChEMBL ID
CHEMBL245988
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 = 13000 nM
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