General Information of the Compound
Compound ID
CP0344191
Compound Name
6-[(Benzyl-methyl-amino)-methyl]-1-(2-fluoro-benzyl)-7-(4-isobutyrylamino-phenyl)-4-oxo-1,4-dihydro-pyrrolo[1,2-a]pyrimidine-3-carboxylic acid ethyl ester
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Structure
Formula
C36H37FN4O4
Molecular Weight
608.714
Canonical SMILES
CCOC(=O)c1cn(Cc2ccccc2F)c2cc(c(CN(C)Cc3ccccc3)n2c1=O)-c1ccc(NC(=O)C(C)C)cc1
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InChI
InChI=1S/C36H37FN4O4/c1-5-45-36(44)30-22-40(21-27-13-9-10-14-31(27)37)33-19-29(26-15-17-28(18-16-26)38-34(42)24(2)3)32(41(33)35(30)43)23-39(4)20-25-11-7-6-8-12-25/h6-19,22,24H,5,20-21,23H2,1-4H3,(H,38,42)
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InChIKey
LTDVFWLCCJRLEV-UHFFFAOYSA-N
Physicochemical Property
logP
6.3586
Rotatable Bonds
11
Heavy Atom Count
45
Polar Areas
85.05
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 44353247
ChEMBL ID
CHEMBL335610
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 = 44 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 44 nM