General Information of the Compound
Compound ID
CP0645487
Compound Name
4-[2-(4-chloro-phenoxy)-2-methyl-propionylamino]-adamantane-1-carboxylic acid (pyridin-4-ylmethyl)-amide
    Show/Hide
Formula
C27H32ClN3O3
Molecular Weight
482.024
Canonical SMILES
CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCc1ccncc1)(C3)C2
    Show/Hide
InChI
InChI=1S/C27H32ClN3O3/c1-26(2,34-22-5-3-21(28)4-6-22)24(32)31-23-19-11-18-12-20(23)15-27(13-18,14-19)25(33)30-16-17-7-9-29-10-8-17/h3-10,18-20,23H,11-16H2,1-2H3,(H,30,33)(H,31,32)/t18?,19?,20?,23-,27-
    Show/Hide
InChIKey
ACTSGYPIYRZKBB-FABQGSKSSA-N
Physicochemical Property
logP
4.5199
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
80.32
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
34

"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
PubChem ID
SID: 16803203
ChEMBL ID
CHEMBL246471
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 = 91 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 25 nM