General Information of the Compound
Compound ID
CP0363522
Compound Name
3-((S)-2-Amino-2-cyclohexyl-ethyl)-1-(2,6-difluoro-benzyl)-5-(2-fluoro-3-methoxy-phenyl)-6-methyl-1H-pyrimidine-2,4-dione
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Structure
Formula
C27H30F3N3O3
Molecular Weight
501.549
Canonical SMILES
COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@@H](N)C2CCCCC2)c1=O
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InChI
InChI=1S/C27H30F3N3O3/c1-16-24(18-10-6-13-23(36-2)25(18)30)26(34)33(15-22(31)17-8-4-3-5-9-17)27(35)32(16)14-19-20(28)11-7-12-21(19)29/h6-7,10-13,17,22H,3-5,8-9,14-15,31H2,1-2H3/t22-/m1/s1
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InChIKey
PDUASMILNZLWQW-JOCHJYFZSA-N
Physicochemical Property
logP
4.36722
Rotatable Bonds
7
Heavy Atom Count
36
Polar Areas
79.25
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 11261195
SID: 16407366
ChEMBL ID
CHEMBL180124
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 = 46 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 46 nM