General Information of the Compound
Compound ID
CP0064486
Compound Name
(R)-5-{2-[5-(2-Fluoro-3-methoxyphenyl)-3-(2-fluoro-6-[trifluoromethyl]benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl]-1-phenylethylamino}pentanoic acid
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Structure
Formula
C33H32F5N3O5
Molecular Weight
645.625
Canonical SMILES
COc1cccc(c1F)-c1c(C)n(Cc2c(F)cccc2C(F)(F)F)c(=O)n(C[C@H](NCCCCC(O)=O)c2ccccc2)c1=O
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InChI
InChI=1S/C33H32F5N3O5/c1-20-29(22-12-8-15-27(46-2)30(22)35)31(44)41(19-26(21-10-4-3-5-11-21)39-17-7-6-16-28(42)43)32(45)40(20)18-23-24(33(36,37)38)13-9-14-25(23)34/h3-5,8-15,26,39H,6-7,16-19H2,1-2H3,(H,42,43)/t26-/m0/s1
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InChIKey
KLOIUBZMBUJOJL-SANMLTNESA-N
Physicochemical Property
logP
5.92512
Rotatable Bonds
13
Heavy Atom Count
46
Polar Areas
102.56
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
46

"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: 25156669
ChEMBL ID
CHEMBL510538
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 = 7.6 nM
   TI
   LI
   LO
   TS