General Information of the Compound
Compound ID
CP0469790
Compound Name
US9040693, 17
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Structure
Formula
C20H16ClN3O4S2
Molecular Weight
461.952
Canonical SMILES
CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)c(c1)-n1c(=O)[nH]c2sccc2c1=O
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InChI
InChI=1S/C20H16ClN3O4S2/c1-12-4-3-5-13(10-12)23(2)30(27,28)14-6-7-16(21)17(11-14)24-19(25)15-8-9-29-18(15)22-20(24)26/h3-11H,1-2H3,(H,22,26)
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InChIKey
KXKVDRUJUMGRSU-UHFFFAOYSA-N
Physicochemical Property
logP
3.52742
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
92.24
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 118098039
ChEMBL ID
CHEMBL3668005
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 = 101 nM
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