General Information of the Compound
Compound ID
CP0035627
Compound Name
2-(4-chloro-phenoxy)-N-(5-dimethylsulfamoyl-adamantan-2-yl)-2-methyl-propionamide
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Formula
C22H31ClN2O4S
Molecular Weight
455.02
Canonical SMILES
CN(C)S(=O)(=O)[C@@]12CC3CC(C1)[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(C3)C2
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InChI
InChI=1S/C22H31ClN2O4S/c1-21(2,29-18-7-5-17(23)6-8-18)20(26)24-19-15-9-14-10-16(19)13-22(11-14,12-15)30(27,28)25(3)4/h5-8,14-16,19H,9-13H2,1-4H3,(H,24,26)/t14?,15?,16?,19-,22-
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InChIKey
VJHGNFUYSRHHAB-IDNYSXLCSA-N
Physicochemical Property
logP
3.4523
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
75.71
Hydrogen Bond Donor Count
1
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
SID: 16817056
ChEMBL ID
CHEMBL246442
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 = 560 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 14 nM