General Information of the Compound
Compound ID
CP0420334
Compound Name
6-[(Benzyl-methyl-amino)-methyl]-1-(2-fluoro-benzyl)-7-(4-nitro-phenyl)-4-oxo-1,4-dihydro-pyrrolo[1,2-a]pyrimidine-3-carboxylic acid ethyl ester
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Structure
Formula
C32H29FN4O5
Molecular Weight
568.605
Canonical SMILES
CCOC(=O)c1cn(Cc2ccccc2F)c2cc(c(CN(C)Cc3ccccc3)n2c1=O)-c1ccc(cc1)[N+]([O-])=O
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InChI
InChI=1S/C32H29FN4O5/c1-3-42-32(39)27-20-35(19-24-11-7-8-12-28(24)33)30-17-26(23-13-15-25(16-14-23)37(40)41)29(36(30)31(27)38)21-34(2)18-22-9-5-4-6-10-22/h4-17,20H,3,18-19,21H2,1-2H3
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InChIKey
MAEVTULPRYEOKV-UHFFFAOYSA-N
Physicochemical Property
logP
5.6723
Rotatable Bonds
10
Heavy Atom Count
42
Polar Areas
99.09
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
42

"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: 44353305
ChEMBL ID
CHEMBL130195
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 = 450 nM
   TI
   LI
   LO
   TS