General Information of the Compound
Compound ID
CP0560371
Compound Name
3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(2-methylpiperidin-1-yl)pyrimidine-2,4-dione
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Structure
Formula
C26H30F2N4O2
Molecular Weight
468.548
Canonical SMILES
CC1CCCCN1c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O
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InChI
InChI=1S/C26H30F2N4O2/c1-17-9-6-7-14-30(17)24-18(2)31(15-20-21(27)12-8-13-22(20)28)26(34)32(25(24)33)16-23(29)19-10-4-3-5-11-19/h3-5,8,10-13,17,23H,6-7,9,14-16,29H2,1-2H3/t17?,23-/m0/s1
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InChIKey
BEAPPIQWTUCHCD-VXLWULRPSA-N
Physicochemical Property
logP
3.72372
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
73.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 67143740
ChEMBL ID
CHEMBL4476285
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 > 100 nM
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