General Information of the Compound
Compound ID
CP0430326
Compound Name
1-[3-(3-fluorophenyl)-4-phenylmethoxyphenyl]-2-methylguanidine
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Structure
Formula
C21H20FN3O
Molecular Weight
349.409
Canonical SMILES
CNC(N)=Nc1ccc(OCc2ccccc2)c(c1)-c1cccc(F)c1
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InChI
InChI=1S/C21H20FN3O/c1-24-21(23)25-18-10-11-20(26-14-15-6-3-2-4-7-15)19(13-18)16-8-5-9-17(22)12-16/h2-13H,14H2,1H3,(H3,23,24,25)
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InChIKey
HUPITZRXXVSSLK-UHFFFAOYSA-N
Physicochemical Property
logP
4.2373
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
59.64
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
26

"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: 44383558
ChEMBL ID
CHEMBL174374
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: PT02772, C5a anaphylatoxin chemotactic receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000100 U-937 Homo sapiens (Human)  1
1
IC50 = 8000 nM
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