General Information of the Compound
Compound ID
CP0296448
Compound Name
(S)-3'-cyclopropyl-4'-(4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenylsulfonyl)biphenyl-4-carbonitrile
    Show/Hide
Structure
Formula
C25H20F3NO3S
Molecular Weight
471.5
Canonical SMILES
C[C@](O)(c1ccc(cc1)S(=O)(=O)c1ccc(cc1C1CC1)-c1ccc(cc1)C#N)C(F)(F)F
    Show/Hide
InChI
InChI=1S/C25H20F3NO3S/c1-24(30,25(26,27)28)20-9-11-21(12-10-20)33(31,32)23-13-8-19(14-22(23)18-6-7-18)17-4-2-16(15-29)3-5-17/h2-5,8-14,18,30H,6-7H2,1H3/t24-/m0/s1
    Show/Hide
InChIKey
ZHGJYPFTAUOXEU-DEOSSOPVSA-N
Physicochemical Property
logP
5.70528
Rotatable Bonds
5
Heavy Atom Count
33
Polar Areas
78.16
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
33

"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
CID: 52946391
ChEMBL ID
CHEMBL1289521
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 = 2.6 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.6 nM