General Information of the Compound
Compound ID
CP0451111
Compound Name
8-Cyano-1-(2,5-difluoro-benzyl)-7-(4-isobutoxy-phenyl)-6-{[methyl-(2-pyridin-2-yl-ethyl)-amino]-methyl}-4-oxo-1,4-dihydro-pyrrolo[1,2-a]pyrimidine-3-carboxylic acid ethyl ester
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Structure
Formula
C37H37F2N5O4
Molecular Weight
653.73
Canonical SMILES
CCOC(=O)c1cn(Cc2cc(F)ccc2F)c2c(C#N)c(c(CN(C)CCc3ccccn3)n2c1=O)-c1ccc(OCC(C)C)cc1
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InChI
InChI=1S/C37H37F2N5O4/c1-5-47-37(46)31-21-43(20-26-18-27(38)11-14-32(26)39)35-30(19-40)34(25-9-12-29(13-10-25)48-23-24(2)3)33(44(35)36(31)45)22-42(4)17-15-28-8-6-7-16-41-28/h6-14,16,18,21,24H,5,15,17,20,22-23H2,1-4H3
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InChIKey
HQBZBPOFKJOFHW-UHFFFAOYSA-N
Physicochemical Property
logP
6.24718
Rotatable Bonds
13
Heavy Atom Count
48
Polar Areas
101.86
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
9
Complexity
48

"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: 44352734
ChEMBL ID
CHEMBL127384
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 = 1200 nM
   TI
   LI
   LO
   TS