General Information of the Compound
Compound ID
CP0554621
Compound Name
US10435369, Example 185
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Structure
Formula
C26H24F8N2O4S
Molecular Weight
612.539
Canonical SMILES
CC(=O)NCC(=O)N[C@@H]1CC[C@@]2([C@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
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InChI
InChI=1S/C26H24F8N2O4S/c1-14(37)35-13-22(38)36-21-10-11-23(41(39,40)18-6-4-17(27)5-7-18)19-9-3-16(12-15(19)2-8-20(21)23)24(28,25(29,30)31)26(32,33)34/h3-7,9,12,20-21H,2,8,10-11,13H2,1H3,(H,35,37)(H,36,38)/t20-,21+,23+/m0/s1
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InChIKey
MMHWOVRTJVIWTP-QZNHQXDQSA-N
Physicochemical Property
logP
4.7614
Rotatable Bonds
6
Heavy Atom Count
41
Polar Areas
92.34
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
41

"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: 134491442
ChEMBL ID
CHEMBL4877606
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 = 4.5 nM
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