General Information of the Compound
Compound ID
CP0572625
Compound Name
US9771320, Example 74
    Show/Hide
Structure
Formula
C33H27F7O3S
Molecular Weight
636.629
Canonical SMILES
Fc1ccc(cc1)S(=O)(=O)C1(CCCC1)c1ccc(cc1)C(OCc1ccc(cc1)-c1ccccc1)(C(F)(F)F)C(F)(F)F
    Show/Hide
InChI
InChI=1S/C33H27F7O3S/c34-28-16-18-29(19-17-28)44(41,42)30(20-4-5-21-30)26-12-14-27(15-13-26)31(32(35,36)37,33(38,39)40)43-22-23-8-10-25(11-9-23)24-6-2-1-3-7-24/h1-3,6-19H,4-5,20-22H2
    Show/Hide
InChIKey
POKUWNWQFRVYGH-UHFFFAOYSA-N
Physicochemical Property
logP
9.2726
Rotatable Bonds
8
Heavy Atom Count
44
Polar Areas
43.37
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
44

"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: 118220716
ChEMBL ID
CHEMBL4744347
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: PT02663, Nuclear receptor ROR-gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat Homo sapiens (Human)  1
1
EC50 = 1450 nM
   TI
   LI
   LO
   TS