General Information of the Compound
Compound ID
CP0484128
Compound Name
US9040693, 146
    Show/Hide
Structure
Formula
C23H17ClN2O5S
Molecular Weight
468.918
Canonical SMILES
CC(C)(C(=O)c1ccc(Cl)c(c1)-n1c(=O)[nH]c2csc(C(O)=O)c2c1=O)c1ccccc1
    Show/Hide
InChI
InChI=1S/C23H17ClN2O5S/c1-23(2,13-6-4-3-5-7-13)19(27)12-8-9-14(24)16(10-12)26-20(28)17-15(25-22(26)31)11-32-18(17)21(29)30/h3-11H,1-2H3,(H,25,31)(H,29,30)
    Show/Hide
InChIKey
GESMLOLDXJKZBV-UHFFFAOYSA-N
Physicochemical Property
logP
4.2526
Rotatable Bonds
5
Heavy Atom Count
32
Polar Areas
109.23
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
32

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 16656823
SID: 26516710
ChEMBL ID
CHEMBL3668011
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 = 10 nM
   TI
   LI
   LO
   TS