General Information of the Compound
Compound ID
CP0482896
Compound Name
3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[5-(trifluoromethyl)furan-2-yl]methyl]piperazin-1-yl]pyrimidine-2,4-dione
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Structure
Formula
C31H30F7N5O3
Molecular Weight
653.599
Canonical SMILES
Cc1c(N2CCN(Cc3ccc(o3)C(F)(F)F)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
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InChI
InChI=1S/C31H30F7N5O3/c1-19-27(41-14-12-40(13-15-41)16-21-10-11-26(46-21)31(36,37)38)28(44)43(18-25(39)20-6-3-2-4-7-20)29(45)42(19)17-22-23(30(33,34)35)8-5-9-24(22)32/h2-11,25H,12-18,39H2,1H3/t25-/m0/s1
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InChIKey
BNWLPBVWWZTCRY-VWLOTQADSA-N
Physicochemical Property
logP
5.15862
Rotatable Bonds
8
Heavy Atom Count
46
Polar Areas
89.64
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
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: 87285476
ChEMBL ID
CHEMBL4463476
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 = 0.95 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 12.6 nM
   TI
   LI
   LO
   TS