General Information of the Compound
Compound ID
CP0450091
Compound Name
US8916553, 233
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Structure
Formula
C15H15F3N2O4S
Molecular Weight
376.356
Canonical SMILES
COc1ccncc1-c1ccc(NS(C)(=O)=O)cc1OCC(F)(F)F
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InChI
InChI=1S/C15H15F3N2O4S/c1-23-13-5-6-19-8-12(13)11-4-3-10(20-25(2,21)22)7-14(11)24-9-15(16,17)18/h3-8,20H,9H2,1-2H3
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InChIKey
YQOLWWLBOKYDQE-UHFFFAOYSA-N
Physicochemical Property
logP
3.0698
Rotatable Bonds
6
Heavy Atom Count
25
Polar Areas
77.52
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 66714421
ChEMBL ID
CHEMBL3666705
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: PT01584, Steroid 17-alpha-hydroxylase/17,20 lyase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000541 HEK-2 Homo sapiens (Human)  1
1
IC50 = 56 nM
   TI
   LI
   LO
   TS