General Information of the Compound
Compound ID
CP0559394
Compound Name
US9040693, 420
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Structure
Formula
C22H16F3N3O5S
Molecular Weight
491.447
Canonical SMILES
COc1cc(F)c(cc1CN(C)c1c(F)cccc1F)-n1c(=O)[nH]c2csc(C(O)=O)c2c1=O
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InChI
InChI=1S/C22H16F3N3O5S/c1-27(18-11(23)4-3-5-12(18)24)8-10-6-15(13(25)7-16(10)33-2)28-20(29)17-14(26-22(28)32)9-34-19(17)21(30)31/h3-7,9H,8H2,1-2H3,(H,26,32)(H,30,31)
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InChIKey
MXOOXUTZJIIANK-UHFFFAOYSA-N
Physicochemical Property
logP
3.501
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
104.63
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
34

"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: 16656892
SID: 26516786
ChEMBL ID
CHEMBL3668017
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: PT01836, Gonadotropin-releasing hormone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 29 nM
   TI
   LI
   LO
   TS