General Information of the Compound
Compound ID
CP0282871
Compound Name
3-[6-methyl-4-[[(2S)-2-(propan-2-ylsulfonylamino)propyl]amino]indazol-1-yl]-N-propan-2-ylbenzamide
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Structure
Formula
C24H33N5O3S
Molecular Weight
471.627
Canonical SMILES
CC(C)NC(=O)c1cccc(c1)-n1ncc2c(NC[C@H](C)NS(=O)(=O)C(C)C)cc(C)cc12
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InChI
InChI=1S/C24H33N5O3S/c1-15(2)27-24(30)19-8-7-9-20(12-19)29-23-11-17(5)10-22(21(23)14-26-29)25-13-18(6)28-33(31,32)16(3)4/h7-12,14-16,18,25,28H,13H2,1-6H3,(H,27,30)/t18-/m0/s1
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InChIKey
LYOSAMSHOLOGTO-SFHVURJKSA-N
Physicochemical Property
logP
3.60032
Rotatable Bonds
9
Heavy Atom Count
33
Polar Areas
105.12
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 53326245
ChEMBL ID
CHEMBL1668085
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
IC50 = 7.943 nM
   TI
   LI
   LO
   TS
2
IC50 = 50.12 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 39.81 nM