General Information of the Compound
Compound ID
CP0770610
Compound Name
4-(2-methyl-2-phenoxy-propionylamino)-adamantane-1-carboxylic acid
    Show/Hide
Formula
C21H27NO4
Molecular Weight
357.45
Canonical SMILES
CC(C)(Oc1ccccc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2
    Show/Hide
InChI
InChI=1S/C21H27NO4/c1-20(2,26-16-6-4-3-5-7-16)18(23)22-17-14-8-13-9-15(17)12-21(10-13,11-14)19(24)25/h3-7,13-15,17H,8-12H2,1-2H3,(H,22,23)(H,24,25)/t13?,14?,15?,17-,21-
    Show/Hide
InChIKey
GIFJUNAMCWBYRP-ZCHFLCOESA-N
Physicochemical Property
logP
3.2397
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
75.63
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
CHEMBL247286
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 = 840 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 38.9 nM
2 IC50 = 39 nM