General Information of the Compound
Compound ID
CP0449419
Compound Name
ethyl 7-benzyl-3-[[benzyl(methyl)amino]methyl]-4-oxo-2-[4-(propanoylamino)phenyl]thieno[2,3-b]pyridine-5-carboxylate
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Structure
Formula
C35H35N3O4S
Molecular Weight
593.749
Canonical SMILES
CCOC(=O)c1cn(Cc2ccccc2)c2sc(c(CN(C)Cc3ccccc3)c2c1=O)-c1ccc(NC(=O)CC)cc1
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InChI
InChI=1S/C35H35N3O4S/c1-4-30(39)36-27-18-16-26(17-19-27)33-28(22-37(3)20-24-12-8-6-9-13-24)31-32(40)29(35(41)42-5-2)23-38(34(31)43-33)21-25-14-10-7-11-15-25/h6-19,23H,4-5,20-22H2,1-3H3,(H,36,39)
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InChIKey
BXJKIXKCEJENTF-UHFFFAOYSA-N
Physicochemical Property
logP
6.9355
Rotatable Bonds
11
Heavy Atom Count
43
Polar Areas
80.64
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
43

"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: 44413067
ChEMBL ID
CHEMBL379198
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)  1
1
IC50 = 0.4 nM
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