General Information of the Compound
Compound ID
CP0889315
Compound Name
3-((R)-2-Amino-2-phenyl-ethyl)-5-(2-fluoro-phenyl)-1-(2-methoxy-ethyl)-6-methyl-1H-pyrimidine-2,4-dione TFA
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Structure
Formula
C24H25F4N3O5
Molecular Weight
511.472
Canonical SMILES
COCCn1c(C)c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O.O=C(O)C(F)(F)F
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InChI
InChI=1S/C22H24FN3O3.C2HF3O2/c1-15-20(17-10-6-7-11-18(17)23)21(27)26(22(28)25(15)12-13-29-2)14-19(24)16-8-4-3-5-9-16;3-2(4,5)1(6)7/h3-11,19H,12-14,24H2,1-2H3;(H,6,7)/t19-;/m0./s1
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InChIKey
IERFTYAGGJAWOV-FYZYNONXSA-N
Physicochemical Property
logP
3.10422
Rotatable Bonds
7
Heavy Atom Count
36
Polar Areas
116.55
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
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: 11168175
SID: 16247721
ChEMBL ID
CHEMBL73526
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 = 1700 nM
   TI
   LI
   LO
   TS