General Information of the Compound
Compound ID
CP0403012
Compound Name
6-[(Benzyl-methyl-amino)-methyl]-7-(4-butyrylamino-phenyl)-1-(2-fluoro-benzyl)-4-oxo-1,4-dihydro-pyrrolo[1,2-a]pyrimidine-3-carboxylic acid (3-phenyl-propyl)-amide
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Structure
Formula
C43H44FN5O3
Molecular Weight
697.855
Canonical SMILES
CCCC(=O)Nc1ccc(cc1)-c1cc2n(Cc3ccccc3F)cc(C(=O)NCCCc3ccccc3)c(=O)n2c1CN(C)Cc1ccccc1
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InChI
InChI=1S/C43H44FN5O3/c1-3-13-40(50)46-35-23-21-33(22-24-35)36-26-41-48(28-34-19-10-11-20-38(34)44)29-37(42(51)45-25-12-18-31-14-6-4-7-15-31)43(52)49(41)39(36)30-47(2)27-32-16-8-5-9-17-32/h4-11,14-17,19-24,26,29H,3,12-13,18,25,27-28,30H2,1-2H3,(H,45,51)(H,46,50)
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InChIKey
KEJQQOSNDBRTMX-UHFFFAOYSA-N
Physicochemical Property
logP
7.6886
Rotatable Bonds
15
Heavy Atom Count
52
Polar Areas
87.85
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
52

"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: 44353276
ChEMBL ID
CHEMBL339468
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 = 17 nM
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