General Information of the Compound
Compound ID
CP0200282
Compound Name
2-[(1-cyclohexyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
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Structure
Formula
C29H31F3N2O4
Molecular Weight
528.571
Canonical SMILES
Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(CCCc4ccccc34)C3CCCCC3)C(F)(F)F)cc12
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InChI
InChI=1S/C29H31F3N2O4/c1-18-23-16-21(13-14-22(23)25(35)38-34-18)33-26(36)28(37,29(30,31)32)17-27(20-10-3-2-4-11-20)15-7-9-19-8-5-6-12-24(19)27/h5-6,8,12-14,16,20,37H,2-4,7,9-11,15,17H2,1H3,(H,33,36)
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InChIKey
UBPAEOZKMWKAHS-UHFFFAOYSA-N
Physicochemical Property
logP
5.97302
Rotatable Bonds
5
Heavy Atom Count
38
Polar Areas
92.43
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
38

"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: 11613420
SID: 16716247
ChEMBL ID
CHEMBL383890
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 = 20.89 nM
   TI
   LI
   LO
   TS
2
IC50 = 3.311 nM
   TI
   LI
   LO
   TS
3
IC50 = 199.53 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 8.511 nM