General Information of the Compound
Compound ID
CP0319026
Compound Name
(R)-[(4aR,5S)-1-(4-Fluoro-phenyl)-4a-methyl-4,4a,5,6,7,8-hexahydro-1H-benzo[f]indazol-5-yl]-thiophen-2-yl-methanol
    Show/Hide
Structure
Formula
C23H23FN2OS
Molecular Weight
394.515
Canonical SMILES
C[C@]12Cc3cnn(c3C=C1CCC[C@@H]2[C@@H](O)c1cccs1)-c1ccc(F)cc1
    Show/Hide
InChI
InChI=1S/C23H23FN2OS/c1-23-13-15-14-25-26(18-9-7-17(24)8-10-18)20(15)12-16(23)4-2-5-19(23)22(27)21-6-3-11-28-21/h3,6-12,14,19,22,27H,2,4-5,13H2,1H3/t19-,22-,23+/m1/s1
    Show/Hide
InChIKey
XJGAJOZOKCHLKN-PTUXOGIPSA-N
Physicochemical Property
logP
5.5524
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
38.05
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 44402151
ChEMBL ID
CHEMBL196347
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: PT00967, Glucocorticoid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000068 A-549 Homo sapiens (Human)  1
1
EC50 = 37 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 7.1 nM