General Information of the Compound
Compound ID
CP0397023
Compound Name
(2R)-1-{[2-Chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]sulfonyl}-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine
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Structure
Formula
C20H18ClF4N5O2S
Molecular Weight
503.909
Canonical SMILES
C[C@@H]1CN(CCN1S(=O)(=O)c1ccc(cc1Cl)-n1cncn1)c1ccc(F)cc1C(F)(F)F
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InChI
InChI=1S/C20H18ClF4N5O2S/c1-13-10-28(18-4-2-14(22)8-16(18)20(23,24)25)6-7-30(13)33(31,32)19-5-3-15(9-17(19)21)29-12-26-11-27-29/h2-5,8-9,11-13H,6-7,10H2,1H3/t13-/m1/s1
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InChIKey
IOHJUSQCFLRHMF-CYBMUJFWSA-N
Physicochemical Property
logP
3.978
Rotatable Bonds
4
Heavy Atom Count
33
Polar Areas
71.33
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 44248453
SID: 85282166
ChEMBL ID
CHEMBL549772
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 = 16 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 = 10 nM
   TI
   LI
   LO
   TS