General Information of the Compound
Compound ID
CP0314140
Compound Name
N-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-(4-methylphenyl)but-3-yn-2-yl]phenyl]benzenesulfonamide
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Structure
Formula
C27H26F3NO3S
Molecular Weight
501.57
Canonical SMILES
CC(C)CN(c1ccc(cc1)C(O)(C#Cc1ccc(C)cc1)C(F)(F)F)S(=O)(=O)c1ccccc1
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InChI
InChI=1S/C27H26F3NO3S/c1-20(2)19-31(35(33,34)25-7-5-4-6-8-25)24-15-13-23(14-16-24)26(32,27(28,29)30)18-17-22-11-9-21(3)10-12-22/h4-16,20,32H,19H2,1-3H3
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InChIKey
HOKWHENHZPOIMO-UHFFFAOYSA-N
Physicochemical Property
logP
5.64792
Rotatable Bonds
6
Heavy Atom Count
35
Polar Areas
57.61
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
35

"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: 22042570
SID: 163469563
ChEMBL ID
CHEMBL2070448
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: PT01887, Oxysterols receptor LXR-beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 600 nM