General Information of the Compound
Compound ID
CP0110245
Compound Name
3-{(1R,4S,5R,7S)-4-[2-(4-chloro-phenoxy)-2-methyl-propionylamino]-adamantan-1-yl}-propionic acid
    Show/Hide
Formula
C23H30ClNO4
Molecular Weight
419.949
Canonical SMILES
CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@](CCC(O)=O)(C3)C2
    Show/Hide
InChI
InChI=1S/C23H30ClNO4/c1-22(2,29-18-5-3-17(24)4-6-18)21(28)25-20-15-9-14-10-16(20)13-23(11-14,12-15)8-7-19(26)27/h3-6,14-16,20H,7-13H2,1-2H3,(H,25,28)(H,26,27)/t14-,15-,16?,20+,23-/m0/s1
    Show/Hide
InChIKey
HHSFEYNQHTXPDX-AHTWWQKHSA-N
Physicochemical Property
logP
4.6733
Rotatable Bonds
7
Heavy Atom Count
29
Polar Areas
75.63
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
29

"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
CHEMBL219028
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 = 455 nM
   TI
   LI
   LO
   TS