General Information of the Compound
Compound ID
CP0410570
Compound Name
(2R)-2-(3-Chloro-4-(4-(4-fluoro-2-(trifluoromethyl)phenyl)-2-methylpiperazin-1-ylsulfonyl)phenoxy)-N,N-dimethylethanamine
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Structure
Formula
C22H26ClF4N3O3S
Molecular Weight
523.98
Canonical SMILES
C[C@@H]1CN(CCN1S(=O)(=O)c1ccc(OCCN(C)C)cc1Cl)c1ccc(F)cc1C(F)(F)F
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InChI
InChI=1S/C22H26ClF4N3O3S/c1-15-14-29(20-6-4-16(24)12-18(20)22(25,26)27)8-9-30(15)34(31,32)21-7-5-17(13-19(21)23)33-11-10-28(2)3/h4-7,12-13,15H,8-11,14H2,1-3H3/t15-/m1/s1
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InChIKey
YARQGMNXAANHIE-OAHLLOKOSA-N
Physicochemical Property
logP
4.3377
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
53.09
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
34

"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: 44248091
SID: 85281783
ChEMBL ID
CHEMBL560059
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: PT01109, 11-beta-hydroxysteroid dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 10 nM
   TI
   LI
   LO
   TS
Protein ID: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 92 nM
   TI
   LI
   LO
   TS