General Information of the Compound
Compound ID
CP0561790
Compound Name
3-[2-amino-3-(3,5-difluorophenyl)propyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione
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Structure
Formula
C28H24F5N3O3
Molecular Weight
545.508
Canonical SMILES
COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(CC(N)Cc2cc(F)cc(F)c2)c1=O
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InChI
InChI=1S/C28H24F5N3O3/c1-15-25(20-5-3-8-24(39-2)26(20)33)27(37)36(13-19(34)11-16-9-17(29)12-18(30)10-16)28(38)35(15)14-21-22(31)6-4-7-23(21)32/h3-10,12,19H,11,13-14,34H2,1-2H3
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InChIKey
UEUHNDZQOMYTOW-UHFFFAOYSA-N
Physicochemical Property
logP
4.30782
Rotatable Bonds
8
Heavy Atom Count
39
Polar Areas
79.25
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
39

"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: 145957893
ChEMBL ID
CHEMBL4160683
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
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 6.2 nM
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