General Information of the Compound
Compound ID
CP0524548
Compound Name
3-((S)-2-Cyclopentylamino-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
C27H31F2N3O3
Molecular Weight
483.559
Canonical SMILES
COc1cccc(c1)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n([C@@H](C)CNC2CCCC2)c1=O
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InChI
InChI=1S/C27H31F2N3O3/c1-17(15-30-20-9-4-5-10-20)32-26(33)25(19-8-6-11-21(14-19)35-3)18(2)31(27(32)34)16-22-23(28)12-7-13-24(22)29/h6-8,11-14,17,20,30H,4-5,9-10,15-16H2,1-3H3/t17-/m0/s1
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InChIKey
FZFSCDONZGYLTG-KRWDZBQOSA-N
Physicochemical Property
logP
4.41372
Rotatable Bonds
8
Heavy Atom Count
35
Polar Areas
65.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
35

"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: 44340642
ChEMBL ID
CHEMBL112881
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 = 950 nM
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