General Information of the Compound
Compound ID
CP0035633
Compound Name
2-(4-chloro-phenoxy)-N-(5-methanesulfonyl-adamantan-2-yl)-2-methyl-propionamide
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Formula
C21H28ClNO4S
Molecular Weight
425.978
Canonical SMILES
CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C3)(C2)S(C)(=O)=O
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InChI
InChI=1S/C21H28ClNO4S/c1-20(2,27-17-6-4-16(22)5-7-17)19(24)23-18-14-8-13-9-15(18)12-21(10-13,11-14)28(3,25)26/h4-7,13-15,18H,8-12H2,1-3H3,(H,23,24)/t13?,14?,15?,18-,21-
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InChIKey
RSHUECPBXOMFTQ-YLGPJNIESA-N
Physicochemical Property
logP
3.6055
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
72.47
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
28

"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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ChEMBL ID
CHEMBL241716
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 = 410 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 7 nM