General Information of the Compound
Compound ID
CP0403504
Compound Name
1-(2,6-Difluoro-benzyl)-3-[(R)-2-(4-methoxy-benzylamino)-1-methyl-ethyl]-5-(3-methoxy-phenyl)-6-methyl-1H-pyrimidine-2,4-dione
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Structure
Formula
C30H31F2N3O4
Molecular Weight
535.591
Canonical SMILES
COc1ccc(CNC[C@@H](C)n2c(=O)c(c(C)n(Cc3c(F)cccc3F)c2=O)-c2cccc(OC)c2)cc1
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InChI
InChI=1S/C30H31F2N3O4/c1-19(16-33-17-21-11-13-23(38-3)14-12-21)35-29(36)28(22-7-5-8-24(15-22)39-4)20(2)34(30(35)37)18-25-26(31)9-6-10-27(25)32/h5-15,19,33H,16-18H2,1-4H3/t19-/m1/s1
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InChIKey
IFXPGGOXLMDWHJ-LJQANCHMSA-N
Physicochemical Property
logP
4.67992
Rotatable Bonds
10
Heavy Atom Count
39
Polar Areas
74.49
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
39

"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: 44340840
ChEMBL ID
CHEMBL331592
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
Ki = 720 nM
   TI
   LI
   LO
   TS