General Information of the Compound
Compound ID
CP0446707
Compound Name
[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-hydroxyphenyl] N,N-dimethylcarbamate
    Show/Hide
Structure
Formula
C20H22N2O4
Molecular Weight
354.406
Canonical SMILES
CN(C)C(=O)Oc1ccc(C(=O)\C=C\c2ccc(cc2)N(C)C)c(O)c1
    Show/Hide
InChI
InChI=1S/C20H22N2O4/c1-21(2)15-8-5-14(6-9-15)7-12-18(23)17-11-10-16(13-19(17)24)26-20(25)22(3)4/h5-13,24H,1-4H3/b12-7+
    Show/Hide
InChIKey
LFADBPDMADBCBT-KPKJPENVSA-N
Physicochemical Property
logP
3.4147
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
70.08
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 134131513
ChEMBL ID
CHEMBL3883661
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: PT00918, Amine oxidase [flavin-containing] A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 10200 nM
   TI
   LI
   LO
   TS
Protein ID: PT01362, Amine oxidase [flavin-containing] B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 2480 nM
   TI
   LI
   LO
   TS