General Information of the Compound
Compound ID
CP0500531
Compound Name
8-Cyano-1-(2-fluoro-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
C34H32FN5O4
Molecular Weight
593.659
Canonical SMILES
CCOC(=O)c1cn(Cc2ccccc2F)c2c(C#N)c(c(CN(C)CCc3ccccn3)n2c1=O)-c1ccc(OC)cc1
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InChI
InChI=1S/C34H32FN5O4/c1-4-44-34(42)28-21-39(20-24-9-5-6-11-29(24)35)32-27(19-36)31(23-12-14-26(43-3)15-13-23)30(40(32)33(28)41)22-38(2)18-16-25-10-7-8-17-37-25/h5-15,17,21H,4,16,18,20,22H2,1-3H3
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InChIKey
CVOBQYJEMLBSKG-UHFFFAOYSA-N
Physicochemical Property
logP
5.08188
Rotatable Bonds
11
Heavy Atom Count
44
Polar Areas
101.86
Hydrogen Bond Donor Count
0
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: 9916573
SID: 14887057
ChEMBL ID
CHEMBL407399
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 = 500 nM
   TI
   LI
   LO
   TS