General Information of the Compound
Compound ID
CP0509203
Compound Name
US8969586, 109
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Structure
Formula
C23H14FNS
Molecular Weight
355.437
Canonical SMILES
Fc1ccc(cc1)-c1csc2c(cccc12)-c1cncc2ccccc12
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InChI
InChI=1S/C23H14FNS/c24-17-10-8-15(9-11-17)22-14-26-23-19(6-3-7-20(22)23)21-13-25-12-16-4-1-2-5-18(16)21/h1-14H
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InChIKey
LPIOHVJUGLRIDD-UHFFFAOYSA-N
Physicochemical Property
logP
6.9226
Rotatable Bonds
2
Heavy Atom Count
26
Polar Areas
12.89
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
26

"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: 71544377
SID: 163543155
ChEMBL ID
CHEMBL3696113
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