General Information of the Compound
Compound ID
CP0873833
Compound Name
US9040693, 48
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Structure
Formula
C22H16F2N2O6S
Molecular Weight
474.441
Canonical SMILES
COc1cccc(F)c1C(C)Oc1ccc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1
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InChI
InChI=1S/C22H16F2N2O6S/c1-10(17-13(24)4-3-5-16(17)31-2)32-11-6-7-12(23)15(8-11)26-20(27)18-14(25-22(26)30)9-33-19(18)21(28)29/h3-10H,1-2H3,(H,25,30)(H,28,29)
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InChIKey
MHUIXNPUEJMNCS-UHFFFAOYSA-N
Physicochemical Property
logP
3.8655
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
110.62
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
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: 16656821
SID: 26516708
ChEMBL ID
CHEMBL3668009
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