General Information of the Compound
Compound ID
CP0399382
Compound Name
1-(2,6-Difluoro-benzyl)-5-(2-fluoro-3-methoxy-phenyl)-3-((R)-2-isopropylamino-4-methyl-pentyl)-6-methyl-1H-pyrimidine-2,4-dione
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Structure
Formula
C28H34F3N3O3
Molecular Weight
517.592
Canonical SMILES
COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@@H](CC(C)C)NC(C)C)c1=O
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InChI
InChI=1S/C28H34F3N3O3/c1-16(2)13-19(32-17(3)4)14-34-27(35)25(20-9-7-12-24(37-6)26(20)31)18(5)33(28(34)36)15-21-22(29)10-8-11-23(21)30/h7-12,16-17,19,32H,13-15H2,1-6H3/t19-/m1/s1
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InChIKey
XZWAJSUMTYXTCC-LJQANCHMSA-N
Physicochemical Property
logP
4.87232
Rotatable Bonds
10
Heavy Atom Count
37
Polar Areas
65.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 44343804
ChEMBL ID
CHEMBL116976
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 = 12 nM
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