General Information of the Compound
Compound ID
CP0496749
Compound Name
3-((R)-2-Cyclopentyl-2-dimethylamino-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
C28H32F3N3O3
Molecular Weight
515.576
Canonical SMILES
COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n(C[C@@H](C2CCCC2)N(C)C)c1=O
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InChI
InChI=1S/C28H32F3N3O3/c1-17-25(19-11-7-14-24(37-4)26(19)31)27(35)34(16-23(32(2)3)18-9-5-6-10-18)28(36)33(17)15-20-21(29)12-8-13-22(20)30/h7-8,11-14,18,23H,5-6,9-10,15-16H2,1-4H3/t23-/m0/s1
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InChIKey
QOJKFMVAFGKHPM-QHCPKHFHSA-N
Physicochemical Property
logP
4.58002
Rotatable Bonds
8
Heavy Atom Count
37
Polar Areas
56.47
Hydrogen Bond Donor Count
0
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: 11443711
SID: 16541950
ChEMBL ID
CHEMBL115703
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 = 0.6 nM
   TI
   LI
   LO
   TS