General Information of the Compound
Compound ID
CP0645485
Compound Name
2-(4-chloro-phenoxy)-N-(5-hydroxymethyl-adamantan-2-yl)-2-methyl-propionamide
    Show/Hide
Formula
C21H28ClNO3
Molecular Weight
377.912
Canonical SMILES
CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](CO)(C3)C2
    Show/Hide
InChI
InChI=1S/C21H28ClNO3/c1-20(2,26-17-5-3-16(22)4-6-17)19(25)23-18-14-7-13-8-15(18)11-21(9-13,10-14)12-24/h3-6,13-15,18,24H,7-12H2,1-2H3,(H,23,25)/t13?,14?,15?,18-,21-
    Show/Hide
InChIKey
SPQSNGFEASBQGI-YLGPJNIESA-N
Physicochemical Property
logP
3.8008
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
58.56
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
26

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
ChEMBL ID
CHEMBL246676
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 = 53 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 8.913 nM
2 IC50 = 9 nM