General Information of the Compound
Compound ID
CP0557510
Compound Name
US10080744, Example 3/26
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Structure
Formula
C28H32F6N4O5S2
Molecular Weight
682.709
Canonical SMILES
CC[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)-c2nnc(CC(C)(C)C(O)=O)o2)c(C(F)F)c1F)C(F)(F)F
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InChI
InChI=1S/C28H32F6N4O5S2/c1-4-18(28(32,33)34)38-45(41,42)17-11-10-15(20(21(17)29)23(30)31)22-16(12-14-8-6-5-7-9-14)35-25(44-22)24-37-36-19(43-24)13-27(2,3)26(39)40/h10-11,14,18,23,38H,4-9,12-13H2,1-3H3,(H,39,40)/t18-/m0/s1
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InChIKey
ZHSFCHXKHOJYIG-SFHVURJKSA-N
Physicochemical Property
logP
7.3321
Rotatable Bonds
12
Heavy Atom Count
45
Polar Areas
135.28
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
45

"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).

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PubChem ID
CID: 121301997
ChEMBL ID
CHEMBL4642631
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: PT03033, Nuclear receptor ROR-beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 951 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 5259 nM
Protein ID: PT02663, Nuclear receptor ROR-gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 3.6 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 0.03 nM