General Information of the Compound
Compound ID
CP0136126
Compound Name
2-methyl-N-(5-sulfamoyl-adamantan-2-yl)-2-(2-trifluoromethoxy-phenoxy)-propionamide
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Formula
C21H27F3N2O5S
Molecular Weight
476.517
Canonical SMILES
CC(C)(Oc1ccccc1OC(F)(F)F)C(=O)N[C@H]1C2CC3CC1C[C@](C3)(C2)S(N)(=O)=O
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InChI
InChI=1S/C21H27F3N2O5S/c1-19(2,30-15-5-3-4-6-16(15)31-21(22,23)24)18(27)26-17-13-7-12-8-14(17)11-20(9-12,10-13)32(25,28)29/h3-6,12-14,17H,7-11H2,1-2H3,(H,26,27)(H2,25,28,29)/t12?,13?,14?,17-,20-
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InChIKey
KBPAWKAPWANKIO-OQZFIPPTSA-N
Physicochemical Property
logP
3.0946
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
107.72
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 16678866
ChEMBL ID
CHEMBL246858
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 = 54 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 7 nM