General Information of the Compound
Compound ID
CP0444595
Compound Name
N-(4-bromophenyl)-2-[5-[(2-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide
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Structure
Formula
C22H22BrN3O3
Molecular Weight
456.34
Canonical SMILES
COc1ccccc1Cc1cc(C)nn(C(C)C(=O)Nc2ccc(Br)cc2)c1=O
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InChI
InChI=1S/C22H22BrN3O3/c1-14-12-17(13-16-6-4-5-7-20(16)29-3)22(28)26(25-14)15(2)21(27)24-19-10-8-18(23)9-11-19/h4-12,15H,13H2,1-3H3,(H,24,27)
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InChIKey
LGJPEUSWMLKDTO-UHFFFAOYSA-N
Physicochemical Property
logP
4.11332
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
73.22
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 122487970
ChEMBL ID
CHEMBL4465768
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: PT02015, fMet-Leu-Phe receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000386 Flp-In-CHO Cricetulus griseus (Chinese hamster)  2
1
EC50 = 851.14 nM
   TI
   LI
   LO
   TS
2
EC50 > 100000 nM
   TI
   LI
   LO
   TS