General Information of the Compound
Compound ID
CP0460594
Compound Name
3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(2-chloropyridin-3-yl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
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Structure
Formula
C31H31ClF4N6O2
Molecular Weight
631.074
Canonical SMILES
Cc1c(N2CCN(Cc3cccnc3Cl)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
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InChI
InChI=1S/C31H31ClF4N6O2/c1-20-27(40-15-13-39(14-16-40)17-22-9-6-12-38-28(22)32)29(43)42(19-26(37)21-7-3-2-4-8-21)30(44)41(20)18-23-24(31(34,35)36)10-5-11-25(23)33/h2-12,26H,13-19,37H2,1H3/t26-/m0/s1
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InChIKey
LQMHGCMQLZFNCZ-SANMLTNESA-N
Physicochemical Property
logP
4.59522
Rotatable Bonds
8
Heavy Atom Count
44
Polar Areas
89.39
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
44

"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: 87285521
ChEMBL ID
CHEMBL4567165
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 = 2.57 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 526 nM
   TI
   LI
   LO
   TS