General Information of the Compound
Compound ID
CP0468641
Compound Name
benzyl N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]carbamate
    Show/Hide
Structure
Formula
C18H18Cl2N4O3
Molecular Weight
409.273
Canonical SMILES
CC(=O)Nc1c(Cl)cc(CN\C(N)=N\C(=O)OCc2ccccc2)cc1Cl
    Show/Hide
InChI
InChI=1S/C18H18Cl2N4O3/c1-11(25)23-16-14(19)7-13(8-15(16)20)9-22-17(21)24-18(26)27-10-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H,23,25)(H3,21,22,24,26)
    Show/Hide
InChIKey
YOXYQRSJPPMEJG-UHFFFAOYSA-N
Physicochemical Property
logP
3.6929
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
105.81
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 122193030
ChEMBL ID
CHEMBL3627960
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: PT01020, Beta-secretase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
Ki = 7000 nM
   TI
   LI
   LO
   TS
2
Ki > 30000 nM
   TI
   LI
   LO
   TS