General Information of the Compound
Compound ID
CP0455011
Compound Name
N-[(1R,2S)-1-(4-ethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-hydroxyacetamide
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Structure
Formula
C26H26FN3O3
Molecular Weight
447.51
Canonical SMILES
CCc1ccc(cc1)[C@@H](Oc1ccc2n(ncc2c1)-c1ccc(F)cc1)[C@H](C)NC(=O)CO
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InChI
InChI=1S/C26H26FN3O3/c1-3-18-4-6-19(7-5-18)26(17(2)29-25(32)16-31)33-23-12-13-24-20(14-23)15-28-30(24)22-10-8-21(27)9-11-22/h4-15,17,26,31H,3,16H2,1-2H3,(H,29,32)/t17-,26-/m0/s1
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InChIKey
PUXIVSQSRZVQCY-QLXKLKPCSA-N
Physicochemical Property
logP
4.3441
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
76.38
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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: 25013489
SID: 56356922
ChEMBL ID
CHEMBL3892759
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
CL000464 ChaGo-K-1 Homo sapiens (Human)  1
1
IC50 = 0.21 nM
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