General Information of the Compound
Compound ID
CP0330754
Compound Name
1-[[3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]methyl]cyclopropane-1-carbonitrile
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Structure
Formula
C20H17ClF3NO3S
Molecular Weight
443.874
Canonical SMILES
CC(O)(c1ccc(cc1)S(=O)(=O)c1ccc(CC2(CC2)C#N)cc1Cl)C(F)(F)F
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InChI
InChI=1S/C20H17ClF3NO3S/c1-18(26,20(22,23)24)14-3-5-15(6-4-14)29(27,28)17-7-2-13(10-16(17)21)11-19(12-25)8-9-19/h2-7,10,26H,8-9,11H2,1H3
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InChIKey
GXMKJDRDNOREPB-UHFFFAOYSA-N
Physicochemical Property
logP
4.78888
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
78.16
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 52946320
ChEMBL ID
CHEMBL1289178
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 = 184 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 9 nM