General Information of the Compound
Compound ID
CP0496701
Compound Name
2-[(1-cyclopropyl-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
C26H25F3N2O4
Molecular Weight
486.49
Canonical SMILES
Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(CCCc4ccccc34)C3CC3)C(F)(F)F)cc12
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InChI
InChI=1S/C26H25F3N2O4/c1-15-20-13-18(10-11-19(20)22(32)35-31-15)30-23(33)25(34,26(27,28)29)14-24(17-8-9-17)12-4-6-16-5-2-3-7-21(16)24/h2-3,5,7,10-11,13,17,34H,4,6,8-9,12,14H2,1H3,(H,30,33)
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InChIKey
XAUCDVVKKLLZOA-UHFFFAOYSA-N
Physicochemical Property
logP
4.80272
Rotatable Bonds
5
Heavy Atom Count
35
Polar Areas
92.43
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
35

"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: 11591199
SID: 16693693
ChEMBL ID
CHEMBL386448
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 = 39.81 nM
   TI
   LI
   LO
   TS
2
IC50 = 9.55 nM
   TI
   LI
   LO
   TS
3
IC50 = 204.17 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 4.677 nM