General Information of the Compound
Compound ID
CP0526829
Compound Name
3-[4-(cyclobutylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid
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Structure
Formula
C22H25Cl2F3N2O4S2
Molecular Weight
573.486
Canonical SMILES
C[C@H](NS(=O)(=O)c1ccc(-c2sc(CC(C)(C)C(O)=O)nc2CC2CCC2)c(Cl)c1Cl)C(F)(F)F
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InChI
InChI=1S/C22H25Cl2F3N2O4S2/c1-11(22(25,26)27)29-35(32,33)15-8-7-13(17(23)18(15)24)19-14(9-12-5-4-6-12)28-16(34-19)10-21(2,3)20(30)31/h7-8,11-12,29H,4-6,9-10H2,1-3H3,(H,30,31)/t11-/m0/s1
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InChIKey
BNMRBSLYMNBOOG-NSHDSACASA-N
Physicochemical Property
logP
6.3419
Rotatable Bonds
9
Heavy Atom Count
35
Polar Areas
96.36
Hydrogen Bond Donor Count
2
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: 156020502
ChEMBL ID
CHEMBL4647734
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: PT03033, Nuclear receptor ROR-beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 1267 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 1613 nM
Protein ID: PT02663, Nuclear receptor ROR-gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 4.3 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 0.36 nM