General Information of the Compound
Compound ID
CP0465330
Compound Name
3-[(S)-2-(Cyclopropylmethyl-amino)-1-methyl-ethyl]-1-(2,6-difluoro-benzyl)-5-(3-methoxy-phenyl)-6-methyl-1H-pyrimidine-2,4-dione
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Structure
Formula
C26H29F2N3O3
Molecular Weight
469.532
Canonical SMILES
COc1cccc(c1)-c1c(C)n(Cc2c(F)cccc2F)c(=O)n([C@@H](C)CNCC2CC2)c1=O
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InChI
InChI=1S/C26H29F2N3O3/c1-16(13-29-14-18-10-11-18)31-25(32)24(19-6-4-7-20(12-19)34-3)17(2)30(26(31)33)15-21-22(27)8-5-9-23(21)28/h4-9,12,16,18,29H,10-11,13-15H2,1-3H3/t16-/m0/s1
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InChIKey
UUOQULXFEYRBEL-INIZCTEOSA-N
Physicochemical Property
logP
3.88112
Rotatable Bonds
9
Heavy Atom Count
34
Polar Areas
65.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 44340845
ChEMBL ID
CHEMBL114183
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 = 1600 nM
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   LI
   LO
   TS