General Information of the Compound
Compound ID
CP0483439
Compound Name
1,1,1-trifluoro-2-[5-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-2-methyl-1,2,4-triazol-3-yl]propan-2-ol
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Structure
Formula
C18H20F7N5O3S
Molecular Weight
519.443
Canonical SMILES
C[C@@H]1CN(CCN1S(=O)(=O)c1nc(n(C)n1)C(C)(O)C(F)(F)F)c1ccc(F)cc1C(F)(F)F
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InChI
InChI=1S/C18H20F7N5O3S/c1-10-9-29(13-5-4-11(19)8-12(13)17(20,21)22)6-7-30(10)34(32,33)15-26-14(28(3)27-15)16(2,31)18(23,24)25/h4-5,8,10,31H,6-7,9H2,1-3H3/t10-,16?/m1/s1
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InChIKey
WCHWVXBWPCIHNH-HQNRFAHOSA-N
Physicochemical Property
logP
2.6422
Rotatable Bonds
4
Heavy Atom Count
34
Polar Areas
91.56
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 71540183
SID: 163537771
ChEMBL ID
CHEMBL2322703
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 104 nM
   TI
   LI
   LO
   TS
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 = 165 nM
   TI
   LI
   LO
   TS
2
IC50 = 1390 nM
   TI
   LI
   LO
   TS