General Information of the Compound
Compound ID
CP0549937
Compound Name
US9040693, 233
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Synonyms
KLH-2109
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Structure
Formula
C22H15F3N2O7S
Molecular Weight
508.43
Canonical SMILES
COc1cc(F)c(cc1OCc1c(OC)ccc(F)c1F)-n1c(=O)[nH]c2csc(C(O)=O)c2c1=O
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InChI
InChI=1S/C22H15F3N2O7S/c1-32-14-4-3-10(23)18(25)9(14)7-34-16-6-13(11(24)5-15(16)33-2)27-20(28)17-12(26-22(27)31)8-35-19(17)21(29)30/h3-6,8H,7H2,1-2H3,(H,26,31)(H,29,30)
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InChIKey
BMAAMIIYNNPHAB-UHFFFAOYSA-N
CAS
935283-04-8
Physicochemical Property
logP
3.4522
Rotatable Bonds
7
Heavy Atom Count
35
Polar Areas
119.85
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
35

"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: 16656889
SID: 26516783
ChEMBL ID
CHEMBL3668014
DrugBank ID
DB17083
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 = 15 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( KLH-2109 )
Drug Name KLH-2109
Company Kissei Pharmaceutical Co Ltd
Indication
Endometriosis
Phase 2
Target(s)
Gonadotropin-releasing hormone receptor (GNRHR)
Agonist