General Information of the Compound
Compound ID
CP0500775
Compound Name
7-Chloro-4-(2-[1,3]dioxolan-2-yl-ethoxy)-2-oxo-3-(3,4,5-trimethyl-phenyl)-1,2-dihydro-quinoline-6-carboxylic acid [1,2,5]thiadiazol-3-ylamide
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Structure
Formula
C26H25ClN4O5S
Molecular Weight
541.029
Canonical SMILES
Cc1cc(cc(C)c1C)-c1c(OCCC2OCCO2)c2cc(C(=O)Nc3cnsn3)c(Cl)cc2[nH]c1=O
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InChI
InChI=1S/C26H25ClN4O5S/c1-13-8-16(9-14(2)15(13)3)23-24(36-5-4-22-34-6-7-35-22)18-10-17(19(27)11-20(18)29-26(23)33)25(32)30-21-12-28-37-31-21/h8-12,22H,4-7H2,1-3H3,(H,29,33)(H,30,31,32)
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InChIKey
YHJHKRDSRZWAOT-UHFFFAOYSA-N
Physicochemical Property
logP
5.01936
Rotatable Bonds
7
Heavy Atom Count
37
Polar Areas
115.43
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
37

"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: 10187208
SID: 15182695
ChEMBL ID
CHEMBL185785
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 0.6 nM
   TI
   LI
   LO
   TS
2
IC50 = 67 nM
   TI
   LI
   LO
   TS