General Information of the Compound
Compound ID
CP0124091
Compound Name
(R)-1-(2,6-difluorobenzyl)-3-(2-amino-2-phenylethyl)-5-(5-chlorothiophen-2-yl)-6-methylpyrimidine-2,4(1H,3H)-dione
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Structure
Formula
C24H20ClF2N3O2S
Molecular Weight
487.959
Canonical SMILES
Cc1c(-c2ccc(Cl)s2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
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InChI
InChI=1S/C24H20ClF2N3O2S/c1-14-22(20-10-11-21(25)33-20)23(31)30(13-19(28)15-6-3-2-4-7-15)24(32)29(14)12-16-17(26)8-5-9-18(16)27/h2-11,19H,12-13,28H2,1H3/t19-/m0/s1
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InChIKey
PHXPRFGABKXMTN-IBGZPJMESA-N
Physicochemical Property
logP
4.72682
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
70.02
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 10323198
SID: 15332691
ChEMBL ID
CHEMBL363759
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
CL000194 RBL-1 Rattus norvegicus (Rat)  1
1
Ki = 2 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 2 nM