General Information of the Compound
Compound ID
CP0474297
Compound Name
1-(4-((R)-2-methyl-4-(2-(pyridin-4-yl)ethyl)piperazin-1-ylsulfonyl)phenyl)ethanol
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Structure
Formula
C20H27N3O3S
Molecular Weight
389.521
Canonical SMILES
CC(O)c1ccc(cc1)S(=O)(=O)N1CCN(CCc2ccncc2)C[C@H]1C
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InChI
InChI=1S/C20H27N3O3S/c1-16-15-22(12-9-18-7-10-21-11-8-18)13-14-23(16)27(25,26)20-5-3-19(4-6-20)17(2)24/h3-8,10-11,16-17,24H,9,12-15H2,1-2H3/t16-,17?/m1/s1
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InChIKey
ABCLLSIJJSYZCJ-TZHYSIJRSA-N
Physicochemical Property
logP
2.0724
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
73.74
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: 44564975
ChEMBL ID
CHEMBL523976
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 = 70 nM
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