General Information of the Compound
Compound ID
CP0064791
Compound Name
(6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
    Show/Hide
Structure
Formula
C27H28FNO3
Molecular Weight
433.523
Canonical SMILES
C[C@H](N1CC[C@@](CCCO)(OC1=O)c1ccccc1)c1ccc(cc1)-c1ccc(F)cc1
    Show/Hide
InChI
InChI=1S/C27H28FNO3/c1-20(21-8-10-22(11-9-21)23-12-14-25(28)15-13-23)29-18-17-27(16-5-19-30,32-26(29)31)24-6-3-2-4-7-24/h2-4,6-15,20,30H,5,16-19H2,1H3/t20-,27+/m0/s1
    Show/Hide
InChIKey
NRQVLVGDMUNLPF-CCLHPLFOSA-N
Physicochemical Property
logP
6.064
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
49.77
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
32

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 53473137
SID: 126517984
ChEMBL ID
CHEMBL1829761
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 = 0.6 nM
   TI
   LI
   LO
   TS
2
IC50 = 11.9 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 11.86 nM