General Information of the Compound
Compound ID
CP0303088
Compound Name
(S)-1-((5aR,6S)-1-(4-Fluorophenyl)-5a-methyl-5,5a,6,7,8,9-hexahydroimidazo[1,5-b]isoquinolin-6-yl)-1-(thiophen-3-yl)ethanol
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Structure
Formula
C24H25FN2OS
Molecular Weight
408.542
Canonical SMILES
C[C@](O)([C@H]1CCCC2=Cc3c(ncn3C[C@]12C)-c1ccc(F)cc1)c1ccsc1
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InChI
InChI=1S/C24H25FN2OS/c1-23-14-27-15-26-22(16-6-8-19(25)9-7-16)20(27)12-17(23)4-3-5-21(23)24(2,28)18-10-11-29-13-18/h6-13,15,21,28H,3-5,14H2,1-2H3/t21-,23-,24+/m0/s1
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InChIKey
VPZJTZXCPYAMHY-OEMFJLHTSA-N
Physicochemical Property
logP
5.8618
Rotatable Bonds
3
Heavy Atom Count
29
Polar Areas
38.05
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 45486457
ChEMBL ID
CHEMBL569044
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 = 5 nM
   TI
   LI
   LO
   TS
2
EC50 = 37 nM
   TI
   LI
   LO
   TS
CL000017 HeLa Homo sapiens (Human)  1
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 1 nM