General Information of the Compound
Compound ID
CP0469791
Compound Name
US9040693, 95
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Structure
Formula
C21H14ClN3O5S
Molecular Weight
455.879
Canonical SMILES
CN(C(=O)c1ccc(Cl)c(c1)-n1c(=O)[nH]c2csc(C(O)=O)c2c1=O)c1ccccc1
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InChI
InChI=1S/C21H14ClN3O5S/c1-24(12-5-3-2-4-6-12)18(26)11-7-8-13(22)15(9-11)25-19(27)16-14(23-21(25)30)10-31-17(16)20(28)29/h2-10H,1H3,(H,23,30)(H,28,29)
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InChIKey
YXEAJXIICFKZNU-UHFFFAOYSA-N
Physicochemical Property
logP
3.3687
Rotatable Bonds
4
Heavy Atom Count
31
Polar Areas
112.47
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
31

"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: 16656822
SID: 26516709
ChEMBL ID
CHEMBL3668010
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 = 19 nM
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