General Information of the Compound
Compound ID
CP0441670
Compound Name
3-[(R)-2-(Benzyl-methyl-amino)-1-methyl-ethyl]-1-(2,6-difluoro-benzyl)-5-(3-methoxy-phenyl)-6-methyl-1H-pyrimidine-2,4-dione
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Structure
Formula
C30H31F2N3O3
Molecular Weight
519.592
Canonical SMILES
COc1cccc(c1)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n([C@H](C)CN(C)Cc2ccccc2)c1=O
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InChI
InChI=1S/C30H31F2N3O3/c1-20(17-33(3)18-22-10-6-5-7-11-22)35-29(36)28(23-12-8-13-24(16-23)38-4)21(2)34(30(35)37)19-25-26(31)14-9-15-27(25)32/h5-16,20H,17-19H2,1-4H3/t20-/m1/s1
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InChIKey
XDMMCTICBNVRHD-HXUWFJFHSA-N
Physicochemical Property
logP
5.01352
Rotatable Bonds
9
Heavy Atom Count
38
Polar Areas
56.47
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
38

"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: 44340720
ChEMBL ID
CHEMBL113183
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 = 150 nM
   TI
   LI
   LO
   TS