General Information of the Compound
Compound ID
CP0201628
Compound Name
5-amino-N-[2-[[(2-chloro-4-fluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
    Show/Hide
Structure
Formula
C23H21ClF5N5O3
Molecular Weight
545.896
Canonical SMILES
CCN(CC(O)(CNC(=O)c1cnn(c1N)-c1ccc(F)cc1)C(F)(F)F)C(=O)c1ccc(F)cc1Cl
    Show/Hide
InChI
InChI=1S/C23H21ClF5N5O3/c1-2-33(21(36)16-8-5-14(26)9-18(16)24)12-22(37,23(27,28)29)11-31-20(35)17-10-32-34(19(17)30)15-6-3-13(25)4-7-15/h3-10,37H,2,11-12,30H2,1H3,(H,31,35)
    Show/Hide
InChIKey
HGNBQILCQVDXBU-UHFFFAOYSA-N
Physicochemical Property
logP
3.5716
Rotatable Bonds
8
Heavy Atom Count
37
Polar Areas
113.48
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
37

"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: 24962055
SID: 56259926
ChEMBL ID
CHEMBL479431
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 = 316.23 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 19.95 nM