General Information of the Compound
Compound ID
CP0397021
Compound Name
(2R)-1-{[2-Chloro-4-(4-fluoropiperidin-1-yl)phenyl]sulfonyl}-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine
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Structure
Formula
C23H25ClF5N3O2S
Molecular Weight
537.982
Canonical SMILES
C[C@@H]1CN(CCN1S(=O)(=O)c1ccc(cc1Cl)N1CCC(F)CC1)c1ccc(F)cc1C(F)(F)F
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InChI
InChI=1S/C23H25ClF5N3O2S/c1-15-14-31(21-4-2-17(26)12-19(21)23(27,28)29)10-11-32(15)35(33,34)22-5-3-18(13-20(22)24)30-8-6-16(25)7-9-30/h2-5,12-13,15-16H,6-11,14H2,1H3/t15-/m1/s1
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InChIKey
SXUJMLVZOLOFHO-OAHLLOKOSA-N
Physicochemical Property
logP
5.3356
Rotatable Bonds
4
Heavy Atom Count
35
Polar Areas
43.86
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
35

"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: 44248209
SID: 85281905
ChEMBL ID
CHEMBL562695
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)  2
1
IC50 = 10 nM
   TI
   LI
   LO
   TS
2
IC50 = 15 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 = 50 nM
   TI
   LI
   LO
   TS