General Information of the Compound
Compound ID
CP0321517
Compound Name
3-[5-[5-[2-(difluoromethyl)-3-fluoro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-4-(2-methylpropyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
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Structure
Formula
C24H26F6N4O5S2
Molecular Weight
628.617
Canonical SMILES
CC(C)Cc1nc(sc1-c1ccc(c(F)c1C(F)F)S(=O)(=O)N[C@@H](C)C(F)(F)F)-c1nnc(CC(C)(C)C(O)=O)o1
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InChI
InChI=1S/C24H26F6N4O5S2/c1-10(2)8-13-18(40-21(31-13)20-33-32-15(39-20)9-23(4,5)22(35)36)12-6-7-14(17(25)16(12)19(26)27)41(37,38)34-11(3)24(28,29)30/h6-7,10-11,19,34H,8-9H2,1-5H3,(H,35,36)/t11-/m0/s1
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InChIKey
CZZWOGGSAFJKEU-NSHDSACASA-N
Physicochemical Property
logP
6.0177
Rotatable Bonds
11
Heavy Atom Count
41
Polar Areas
135.28
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
41

"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: 156011461
ChEMBL ID
CHEMBL4637003
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 = 1531 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 949 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 = 9 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 2 nM