General Information of the Compound
Compound ID
CP0476948
Compound Name
3-[2-amino-2-(3-methylphenyl)ethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione
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Structure
Formula
C32H34F2N6O4
Molecular Weight
604.658
Canonical SMILES
Cc1cccc(c1)C(N)Cn1c(=O)c(N2CCN(Cc3cccc(c3)[N+]([O-])=O)CC2)c(C)n(Cc2c(F)cccc2F)c1=O
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InChI
InChI=1S/C32H34F2N6O4/c1-21-6-3-8-24(16-21)29(35)20-39-31(41)30(22(2)38(32(39)42)19-26-27(33)10-5-11-28(26)34)37-14-12-36(13-15-37)18-23-7-4-9-25(17-23)40(43)44/h3-11,16-17,29H,12-15,18-20,35H2,1-2H3
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InChIKey
VIUYGUCEVAPVHE-UHFFFAOYSA-N
Physicochemical Property
logP
3.88374
Rotatable Bonds
9
Heavy Atom Count
44
Polar Areas
119.64
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
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: 145973813
ChEMBL ID
CHEMBL4175816
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
IC50 = 160 nM
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