General Information of the Compound
Compound ID
CP0945308
Compound Name
3-((R)-2-Amino-2-phenyl-ethyl)-1-cyclohexylmethyl-5-(2-fluoro-phenyl)-6-methyl-1H-pyrimidine-2,4-dione TFA
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Structure
Formula
C28H31F4N3O4
Molecular Weight
549.565
Canonical SMILES
Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1CC1CCCCC1.O=C(O)C(F)(F)F
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InChI
InChI=1S/C26H30FN3O2.C2HF3O2/c1-18-24(21-14-8-9-15-22(21)27)25(31)30(17-23(28)20-12-6-3-7-13-20)26(32)29(18)16-19-10-4-2-5-11-19;3-2(4,5)1(6)7/h3,6-9,12-15,19,23H,2,4-5,10-11,16-17,28H2,1H3;(H,6,7)/t23-;/m0./s1
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InChIKey
FAYYSMVNGICYHJ-BQAIUKQQSA-N
Physicochemical Property
logP
5.03812
Rotatable Bonds
6
Heavy Atom Count
39
Polar Areas
107.32
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
39

"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: 11330279
SID: 16420331
ChEMBL ID
CHEMBL72606
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 = 200 nM
   TI
   LI
   LO
   TS