General Information of the Compound
Compound ID
CP0455792
Compound Name
4-[[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzenecarboximidamide
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Structure
Formula
C21H22N4O2
Molecular Weight
362.433
Canonical SMILES
COc1cc(CNc2ccc(cc2)C(N)=N)ccc1OCc1cccnc1
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InChI
InChI=1S/C21H22N4O2/c1-26-20-11-15(13-25-18-7-5-17(6-8-18)21(22)23)4-9-19(20)27-14-16-3-2-10-24-12-16/h2-12,25H,13-14H2,1H3,(H3,22,23)
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InChIKey
WXRLDXPCDKOINV-UHFFFAOYSA-N
Physicochemical Property
logP
3.56537
Rotatable Bonds
8
Heavy Atom Count
27
Polar Areas
93.25
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 155541652
ChEMBL ID
CHEMBL4519524
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: PT04369, Mas-related G-protein coupled receptor member X1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 5200 nM
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