General Information of the Compound
Compound ID
CP0061172
Compound Name
N-(cyclopentylmethyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-(4-methylsulfonylphenyl)but-3-yn-2-yl]phenyl]benzenesulfonamide
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Structure
Formula
C29H28F3NO5S2
Molecular Weight
591.673
Canonical SMILES
CS(=O)(=O)c1ccc(cc1)C#CC(O)(c1ccc(cc1)N(CC1CCCC1)S(=O)(=O)c1ccccc1)C(F)(F)F
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InChI
InChI=1S/C29H28F3NO5S2/c1-39(35,36)26-17-11-22(12-18-26)19-20-28(34,29(30,31)32)24-13-15-25(16-14-24)33(21-23-7-5-6-8-23)40(37,38)27-9-3-2-4-10-27/h2-4,9-18,23,34H,5-8,21H2,1H3
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InChIKey
RXPXFGQFOCMGBP-UHFFFAOYSA-N
Physicochemical Property
logP
5.2772
Rotatable Bonds
7
Heavy Atom Count
40
Polar Areas
91.75
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
40

"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: 70686783
SID: 163469101
ChEMBL ID
CHEMBL2070466
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 = 1500 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 150 nM