General Information of the Compound
Compound ID
CP0165937
Compound Name
N-[4-[4-(1-ethylpyrazol-4-yl)-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]-N-(2-methylpropyl)benzenesulfonamide
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Structure
Formula
C25H26F3N3O3S
Molecular Weight
505.562
Canonical SMILES
CCn1cc(cn1)C#CC(O)(c1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccccc1)C(F)(F)F
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InChI
InChI=1S/C25H26F3N3O3S/c1-4-30-18-20(16-29-30)14-15-24(32,25(26,27)28)21-10-12-22(13-11-21)31(17-19(2)3)35(33,34)23-8-6-5-7-9-23/h5-13,16,18-19,32H,4,17H2,1-3H3
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InChIKey
PIRHVCWFGBWSLW-UHFFFAOYSA-N
Physicochemical Property
logP
4.5559
Rotatable Bonds
7
Heavy Atom Count
35
Polar Areas
75.43
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 22042560
SID: 163469525
ChEMBL ID
CHEMBL2070364
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 = 1700 nM