General Information of the Compound
Compound ID
CP0553966
Compound Name
US10435369, Example 70
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Structure
Formula
C30H31F8NO4S
Molecular Weight
653.632
Canonical SMILES
OC1(CNC(=O)[C@@H]2CC[C@@]3([C@H]2CCc2cc(ccc32)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c2ccc(F)cc2)CCCCC1
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InChI
InChI=1S/C30H31F8NO4S/c31-20-6-8-21(9-7-20)44(42,43)27-15-12-22(25(40)39-17-26(41)13-2-1-3-14-26)24(27)10-4-18-16-19(5-11-23(18)27)28(32,29(33,34)35)30(36,37)38/h5-9,11,16,22,24,41H,1-4,10,12-15,17H2,(H,39,40)/t22-,24+,27-/m1/s1
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InChIKey
AOABHZKWEMDKAD-RWCIVJTCSA-N
Physicochemical Property
logP
6.5681
Rotatable Bonds
6
Heavy Atom Count
44
Polar Areas
83.47
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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).

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PubChem ID
CID: 134491619
ChEMBL ID
CHEMBL4740536
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 = 4000 nM
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   LI
   LO
   TS