General Information of the Compound
Compound ID
CP0330755
Compound Name
1-[[3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]methyl]cyclopropane-1-carboxamide
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Structure
Formula
C20H19ClF3NO4S
Molecular Weight
461.889
Canonical SMILES
CC(O)(c1ccc(cc1)S(=O)(=O)c1ccc(CC2(CC2)C(N)=O)cc1Cl)C(F)(F)F
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InChI
InChI=1S/C20H19ClF3NO4S/c1-18(27,20(22,23)24)13-3-5-14(6-4-13)30(28,29)16-7-2-12(10-15(16)21)11-19(8-9-19)17(25)26/h2-7,10,27H,8-9,11H2,1H3,(H2,25,26)
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InChIKey
TVNOLCOMISTRDM-UHFFFAOYSA-N
Physicochemical Property
logP
3.7506
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
97.46
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 52947559
ChEMBL ID
CHEMBL1289291
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 = 650 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 30 nM