General Information of the Compound
Compound ID
CP0376085
Compound Name
1-(2,6-Difluoro-benzyl)-5-(3-methoxy-phenyl)-6-methyl-3-{2-[(pyridin-2-ylmethyl)-amino]-ethyl}-1H-pyrimidine-2,4-dione
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Structure
Formula
C27H26F2N4O3
Molecular Weight
492.526
Canonical SMILES
COc1cccc(c1)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(CCNCc2ccccn2)c1=O
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InChI
InChI=1S/C27H26F2N4O3/c1-18-25(19-7-5-9-21(15-19)36-2)26(34)32(14-13-30-16-20-8-3-4-12-31-20)27(35)33(18)17-22-23(28)10-6-11-24(22)29/h3-12,15,30H,13-14,16-17H2,1-2H3
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InChIKey
VOLXEUOMDAYBKB-UHFFFAOYSA-N
Physicochemical Property
logP
3.50532
Rotatable Bonds
9
Heavy Atom Count
36
Polar Areas
78.15
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
36

"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: 44340697
ChEMBL ID
CHEMBL325942
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 = 550 nM
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   LI
   LO
   TS