General Information of the Compound
Compound ID
CP0138426
Compound Name
CHEMBL512355
    Show/Hide
Formula
C22H27F3N2O2
Molecular Weight
408.464
Canonical SMILES
C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@H](CCC#N)CC1)C(F)(F)F
    Show/Hide
InChI
InChI=1S/C22H27F3N2O2/c1-21(29,22(23,24)25)17-8-6-16(7-9-17)20(28)27(19-12-13-19)18-10-4-15(5-11-18)3-2-14-26/h6-9,15,18-19,29H,2-5,10-13H2,1H3/t15-,18-,21-/m0/s1
    Show/Hide
InChIKey
IHSUMNRQVFTRRP-XERREHJYSA-N
Physicochemical Property
logP
4.92358
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
64.33
Hydrogen Bond Donor Count
1
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
PubChem ID
SID: 24266661
ChEMBL ID
CHEMBL512355
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)  3
1
IC50 = 1.3 nM
   TI
   LI
   LO
   TS
2
IC50 = 1.4 nM
   TI
   LI
   LO
   TS
3
IC50 = 11 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.7 nM
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 > 10 nM
   TI
   LI
   LO
   TS