General Information of the Compound
Compound ID
CP0530229
Compound Name
8-Cyano-1-(2,4-difluoro-benzyl)-7-(4-methoxy-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
C34H31F2N5O4
Molecular Weight
611.649
Canonical SMILES
CCOC(=O)c1cn(Cc2ccc(F)cc2F)c2c(C#N)c(c(CN(C)CCc3ccccn3)n2c1=O)-c1ccc(OC)cc1
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InChI
InChI=1S/C34H31F2N5O4/c1-4-45-34(43)28-20-40(19-23-8-11-24(35)17-29(23)36)32-27(18-37)31(22-9-12-26(44-3)13-10-22)30(41(32)33(28)42)21-39(2)16-14-25-7-5-6-15-38-25/h5-13,15,17,20H,4,14,16,19,21H2,1-3H3
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InChIKey
SQCUQSFCCBSBQM-UHFFFAOYSA-N
Physicochemical Property
logP
5.22098
Rotatable Bonds
11
Heavy Atom Count
45
Polar Areas
101.86
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
9
Complexity
45

"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: 44352933
ChEMBL ID
CHEMBL131589
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 = 3700 nM
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