General Information of the Compound
Compound ID
CP0531955
Compound Name
3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzenecarboximidamide
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Structure
Formula
C22H23N3O2
Molecular Weight
361.445
Canonical SMILES
COc1cc(CNc2cccc(c2)C(N)=N)ccc1OCc1ccccc1
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InChI
InChI=1S/C22H23N3O2/c1-26-21-12-17(14-25-19-9-5-8-18(13-19)22(23)24)10-11-20(21)27-15-16-6-3-2-4-7-16/h2-13,25H,14-15H2,1H3,(H3,23,24)
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InChIKey
DDIOQNBIOKWHRB-UHFFFAOYSA-N
Physicochemical Property
logP
4.17037
Rotatable Bonds
8
Heavy Atom Count
27
Polar Areas
80.36
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
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: 155530554
ChEMBL ID
CHEMBL4464286
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 = 3300 nM
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