General Information of the Compound
Compound ID
CP0244758
Compound Name
(R)-2-((5aR,6S)-1-(4-Fluorophenyl)-5a-methyl-5,5a,6,7,8,9-hexahydroimidazo[1,5-b]isoquinolin-6-yl)hexan-2-ol
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Structure
Formula
C24H31FN2O
Molecular Weight
382.523
Canonical SMILES
CCCC[C@@](C)(O)[C@H]1CCCC2=Cc3c(ncn3C[C@]12C)-c1ccc(F)cc1
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InChI
InChI=1S/C24H31FN2O/c1-4-5-13-24(3,28)21-8-6-7-18-14-20-22(17-9-11-19(25)12-10-17)26-16-27(20)15-23(18,21)2/h9-12,14,16,21,28H,4-8,13,15H2,1-3H3/t21-,23-,24+/m0/s1
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InChIKey
PGLJJNSAIGTCHX-OEMFJLHTSA-N
Physicochemical Property
logP
5.8338
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
38.05
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
28

"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: 45486478
ChEMBL ID
CHEMBL566387
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)  2
1
EC50 = 34 nM
   TI
   LI
   LO
   TS
2
EC50 = 130 nM
   TI
   LI
   LO
   TS
CL000017 HeLa Homo sapiens (Human)  1
1
EC50 = 1130 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 7.9 nM