General Information of the Compound
Compound ID
CP0459090
Compound Name
N-(4-bromophenyl)-2-[5-[(4-fluorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]propanamide
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Structure
Formula
C21H19BrFN3O2
Molecular Weight
444.304
Canonical SMILES
CC(C(=O)Nc1ccc(Br)cc1)n1nc(C)cc(Cc2ccc(F)cc2)c1=O
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InChI
InChI=1S/C21H19BrFN3O2/c1-13-11-16(12-15-3-7-18(23)8-4-15)21(28)26(25-13)14(2)20(27)24-19-9-5-17(22)6-10-19/h3-11,14H,12H2,1-2H3,(H,24,27)
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InChIKey
XLWYQIBXRHNRRJ-UHFFFAOYSA-N
Physicochemical Property
logP
4.24382
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
63.99
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 122487971
ChEMBL ID
CHEMBL4436651
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 = 1819.7 nM
   TI
   LI
   LO
   TS
2
EC50 > 100000 nM
   TI
   LI
   LO
   TS