General Information of the Compound
Compound ID
CP0092418
Compound Name
15-(2-hydroxyethyl)-N-(1,3-thiazol-2-yl)tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9(14),10,12-hexaene-15-carboxamide
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Structure
Formula
C22H20N2O2S
Molecular Weight
376.481
Canonical SMILES
OCCC1(CC2c3ccccc3C1c1ccccc21)C(=O)Nc1nccs1
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InChI
InChI=1S/C22H20N2O2S/c25-11-9-22(20(26)24-21-23-10-12-27-21)13-18-14-5-1-3-7-16(14)19(22)17-8-4-2-6-15(17)18/h1-8,10,12,18-19,25H,9,11,13H2,(H,23,24,26)
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InChIKey
YVBACOIBRADANS-UHFFFAOYSA-N
Physicochemical Property
logP
4.1315
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
62.22
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 23595919
ChEMBL ID
CHEMBL474771
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)  1
1
EC50 > 5000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 303 nM