General Information of the Compound
Compound ID
CP0399531
Compound Name
(6R)-2-(3-methylsulfonylphenyl)-5-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole
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Structure
Formula
C21H22F3N5O2S
Molecular Weight
465.501
Canonical SMILES
CC(C)[C@H]1N(Cc2cn(nc12)-c1cccc(c1)S(C)(=O)=O)c1cc(nc(C)n1)C(F)(F)F
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InChI
InChI=1S/C21H22F3N5O2S/c1-12(2)20-19-14(10-28(20)18-9-17(21(22,23)24)25-13(3)26-18)11-29(27-19)15-6-5-7-16(8-15)32(4,30)31/h5-9,11-12,20H,10H2,1-4H3/t20-/m1/s1
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InChIKey
IGGSXCWSHVYVMA-HXUWFJFHSA-N
Physicochemical Property
logP
4.11032
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
80.98
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
32

"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: 134157776
ChEMBL ID
CHEMBL3985591
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: PT01555, Oxysterols receptor LXR-alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 72 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 32 nM
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
EC50 = 18 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 3 nM