General Information of the Compound
Compound ID
CP0468483
Compound Name
N-[2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]acetamide
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Structure
Formula
C28H27F3N2O3
Molecular Weight
496.529
Canonical SMILES
C[C@H](N1CC[C@@](CCNC(C)=O)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
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InChI
InChI=1S/C28H27F3N2O3/c1-18(20-3-5-21(6-4-20)25-12-11-24(30)17-26(25)31)33-16-14-28(36-27(33)35,13-15-32-19(2)34)22-7-9-23(29)10-8-22/h3-12,17-18H,13-16H2,1-2H3,(H,32,34)/t18-,28+/m0/s1
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InChIKey
BRXUGSOLBGZIFK-XDBZFTIUSA-N
Physicochemical Property
logP
6.0959
Rotatable Bonds
7
Heavy Atom Count
36
Polar Areas
58.64
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
36

"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: 53473320
SID: 126518175
ChEMBL ID
CHEMBL1829771
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: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 7.1 nM
   TI
   LI
   LO
   TS
2
IC50 = 164 nM
   TI
   LI
   LO
   TS