General Information of the Compound
Compound ID
CP0537809
Compound Name
3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione
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Structure
Formula
C32H32F7N5O3
Molecular Weight
667.626
Canonical SMILES
Cc1cc(CN2CCN(CC2)c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c(o1)C(F)(F)F
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InChI
InChI=1S/C32H32F7N5O3/c1-19-15-22(28(47-19)32(37,38)39)16-41-11-13-42(14-12-41)27-20(2)43(17-23-24(31(34,35)36)9-6-10-25(23)33)30(46)44(29(27)45)18-26(40)21-7-4-3-5-8-21/h3-10,15,26H,11-14,16-18,40H2,1-2H3/t26-/m0/s1
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InChIKey
NAVRXMQJOBCIHH-SANMLTNESA-N
Physicochemical Property
logP
5.46704
Rotatable Bonds
8
Heavy Atom Count
47
Polar Areas
89.64
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
47

"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: 87285512
ChEMBL ID
CHEMBL4458611
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
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 > 100 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 1000 nM
   TI
   LI
   LO
   TS