General Information of the Compound
Compound ID
CP0145613
Compound Name
2-(2-chloro-4-fluoro-phenoxy)-2-methyl-N-(5-sulfamoyl-adamantan-2-yl)-propionamide
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Formula
C20H26ClFN2O4S
Molecular Weight
444.956
Canonical SMILES
CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](C3)(C2)S(N)(=O)=O
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InChI
InChI=1S/C20H26ClFN2O4S/c1-19(2,28-16-4-3-14(22)7-15(16)21)18(25)24-17-12-5-11-6-13(17)10-20(8-11,9-12)29(23,26)27/h3-4,7,11-13,17H,5-6,8-10H2,1-2H3,(H,24,25)(H2,23,26,27)/t11?,12?,13?,17-,20-
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InChIKey
SKQLNVOBAKAAKC-LURQHNEFSA-N
Physicochemical Property
logP
2.9885
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
98.49
Hydrogen Bond Donor Count
2
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
SID: 16612486
ChEMBL ID
CHEMBL391652
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 = 125 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 6 nM