General Information of the Compound
Compound ID
CP0260502
Compound Name
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
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Structure
Formula
C26H30N2O5S
Molecular Weight
482.602
Canonical SMILES
CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc2OC(CC(=O)c2c1)c1c(C)noc1C
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InChI
InChI=1S/C26H30N2O5S/c1-6-19-7-9-20(10-8-19)28(15-16(2)3)34(30,31)21-11-12-24-22(13-21)23(29)14-25(32-24)26-17(4)27-33-18(26)5/h7-13,16,25H,6,14-15H2,1-5H3
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InChIKey
RLPFQWWHWNRIIA-UHFFFAOYSA-N
Physicochemical Property
logP
5.41164
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
89.71
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 142380334
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: PT02663, Nuclear receptor ROR-gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat Homo sapiens (Human)  1
1
IC50 = 1998 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 458 nM