General Information of the Compound
Compound ID
CP0477749
Compound Name
(2S)-2-amino-N-[[4-(2-methoxyphenoxy)phenyl]methyl]propanamide;hydrochloride
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Structure
Formula
C17H21ClN2O3
Molecular Weight
336.819
Canonical SMILES
Cl.COc1ccccc1Oc1ccc(CNC(=O)[C@H](C)N)cc1
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InChI
InChI=1S/C17H20N2O3.ClH/c1-12(18)17(20)19-11-13-7-9-14(10-8-13)22-16-6-4-3-5-15(16)21-2;/h3-10,12H,11,18H2,1-2H3,(H,19,20);1H/t12-;/m0./s1
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InChIKey
WFMFJQVDYBWLAY-YDALLXLXSA-N
Physicochemical Property
logP
2.8727
Rotatable Bonds
6
Heavy Atom Count
23
Polar Areas
73.58
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 155535884
ChEMBL ID
CHEMBL4472656
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: PT02533, Histone-arginine methyltransferase CARM1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000131 HEK293-F Homo sapiens (Human)  1
1
IC50 = 1700 nM
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