General Information of the Compound
Compound ID
CP0397733
Compound Name
1-(2,6-Difluoro-benzyl)-5-(3,4-dimethoxy-phenyl)-6-methyl-3-{2-[methyl-(2-pyridin-2-yl-ethyl)-amino]-ethyl}-1H-pyrimidine-2,4-dione
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Structure
Formula
C30H32F2N4O4
Molecular Weight
550.606
Canonical SMILES
COc1ccc(cc1OC)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(CCN(C)CCc2ccccn2)c1=O
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InChI
InChI=1S/C30H32F2N4O4/c1-20-28(21-11-12-26(39-3)27(18-21)40-4)29(37)35(17-16-34(2)15-13-22-8-5-6-14-33-22)30(38)36(20)19-23-24(31)9-7-10-25(23)32/h5-12,14,18H,13,15-17,19H2,1-4H3
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InChIKey
ZWXTXHVKXSLONG-UHFFFAOYSA-N
Physicochemical Property
logP
3.89862
Rotatable Bonds
11
Heavy Atom Count
40
Polar Areas
78.59
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
40

"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: 11284264
SID: 16371185
ChEMBL ID
CHEMBL22300
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
Ki = 4800 nM
   TI
   LI
   LO
   TS