General Information of the Compound
Compound ID
CP0261726
Compound Name
3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-2-[(1-pentan-3-yl-3,4-dihydro-2H-naphthalen-1-yl)methyl]propanamide
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Structure
Formula
C28H31F3N2O4
Molecular Weight
516.56
Canonical SMILES
CCC(CC)C1(CC(O)(C(=O)Nc2ccc3c(c2)c(C)noc3=O)C(F)(F)F)CCCc2ccccc12
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InChI
InChI=1S/C28H31F3N2O4/c1-4-19(5-2)26(14-8-10-18-9-6-7-11-23(18)26)16-27(36,28(29,30)31)25(35)32-20-12-13-21-22(15-20)17(3)33-37-24(21)34/h6-7,9,11-13,15,19,36H,4-5,8,10,14,16H2,1-3H3,(H,32,35)
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InChIKey
DQJNUZLNTOXAIO-UHFFFAOYSA-N
Physicochemical Property
logP
5.82892
Rotatable Bonds
7
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: 11548068
SID: 16650222
ChEMBL ID
CHEMBL211441
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 = 6.31 nM
   TI
   LI
   LO
   TS
2
IC50 = 1.202 nM
   TI
   LI
   LO
   TS
3
IC50 = 66.07 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 5.248 nM