General Information of the Compound
Compound ID
CP0770597
Compound Name
2-((1-cyclopentyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl)-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-1H-benzo[d][1,2]oxazin-6-yl)propanamide
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Structure
Formula
C28H29F3N2O4
Molecular Weight
514.544
Canonical SMILES
Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C4CCCC4)CCCc4ccccc43)C(F)(F)F)cc12
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InChI
InChI=1S/C28H29F3N2O4/c1-17-22-15-20(12-13-21(22)24(34)37-33-17)32-25(35)27(36,28(29,30)31)16-26(19-9-3-4-10-19)14-6-8-18-7-2-5-11-23(18)26/h2,5,7,11-13,15,19,36H,3-4,6,8-10,14,16H2,1H3,(H,32,35)
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InChIKey
YSPWEELHUIIWRT-UHFFFAOYSA-N
Physicochemical Property
logP
5.58292
Rotatable Bonds
5
Heavy Atom Count
37
Polar Areas
92.43
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
37

"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: 11699191
SID: 16803696
ChEMBL ID
CHEMBL235365
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: PT00967, Glucocorticoid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000068 A-549 Homo sapiens (Human)  3
1
EC50 = 17.78 nM
   TI
   LI
   LO
   TS
2
IC50 = 2.042 nM
   TI
   LI
   LO
   TS
3
IC50 = 53.7 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 8.128 nM