General Information of the Compound
Compound ID
CP0410511
Compound Name
7-(4-Butyrylamino-phenyl)-1-(2-fluoro-benzyl)-6-{[methyl-(2-pyridin-2-yl-ethyl)-amino]-methyl}-4-oxo-1,4-dihydro-pyrrolo[1,2-a]pyrimidine-3-carboxylic acid cyclohexylamide
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Structure
Formula
C40H45FN6O3
Molecular Weight
676.837
Canonical SMILES
CCCC(=O)Nc1ccc(cc1)-c1cc2n(Cc3ccccc3F)cc(C(=O)NC3CCCCC3)c(=O)n2c1CN(C)CCc1ccccn1
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InChI
InChI=1S/C40H45FN6O3/c1-3-11-37(48)43-32-19-17-28(18-20-32)33-24-38-46(25-29-12-7-8-16-35(29)41)26-34(39(49)44-31-14-5-4-6-15-31)40(50)47(38)36(33)27-45(2)23-21-30-13-9-10-22-42-30/h7-10,12-13,16-20,22,24,26,31H,3-6,11,14-15,21,23,25,27H2,1-2H3,(H,43,48)(H,44,49)
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InChIKey
DLRXDIPMXJSRQO-UHFFFAOYSA-N
Physicochemical Property
logP
6.826
Rotatable Bonds
13
Heavy Atom Count
50
Polar Areas
100.74
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
50

"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: 44353200
ChEMBL ID
CHEMBL131127
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 = 32 nM
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