General Information of the Compound
Compound ID
CP0437872
Compound Name
ethyl 2-[4-[[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]methylcarbamoylamino]phenyl]-3-[[benzyl(methyl)amino]methyl]-8-[(2,6-difluorophenyl)methyl]-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate
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Structure
Formula
C39H40F2N12O5
Molecular Weight
794.824
Canonical SMILES
CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(c(CN(C)Cc3ccccc3)n2c1=O)-c1ccc(NC(=O)NCc2cn(CCOCCN=[N+]=[N-])nn2)cc1
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InChI
InChI=1S/C39H40F2N12O5/c1-3-58-37(55)31-24-51(23-30-32(40)10-7-11-33(30)41)39-46-35(34(53(39)36(31)54)25-50(2)21-26-8-5-4-6-9-26)27-12-14-28(15-13-27)45-38(56)43-20-29-22-52(49-47-29)17-19-57-18-16-44-48-42/h4-15,22,24H,3,16-21,23,25H2,1-2H3,(H2,43,45,56)
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InChIKey
ZYKMXDGSCXWDJN-UHFFFAOYSA-N
Physicochemical Property
logP
5.5383
Rotatable Bonds
18
Heavy Atom Count
58
Polar Areas
198.67
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
13
Complexity
58

"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: 44434388
ChEMBL ID
CHEMBL237729
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 = 3630.78 nM
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