General Information of the Compound
Compound ID
CP0489569
Compound Name
N-[N'-[(3,5-dichlorophenyl)methyl]carbamimidoyl]-5-(4-methoxyphenyl)-3-methyl-1,2-oxazole-4-carboxamide
    Show/Hide
Structure
Formula
C20H18Cl2N4O3
Molecular Weight
433.295
Canonical SMILES
COc1ccc(cc1)-c1onc(C)c1C(=O)NC(N)=NCc1cc(Cl)cc(Cl)c1
    Show/Hide
InChI
InChI=1S/C20H18Cl2N4O3/c1-11-17(18(29-26-11)13-3-5-16(28-2)6-4-13)19(27)25-20(23)24-10-12-7-14(21)9-15(22)8-12/h3-9H,10H2,1-2H3,(H3,23,24,25,27)
    Show/Hide
InChIKey
ZBYXIMHCDQIMOK-UHFFFAOYSA-N
Physicochemical Property
logP
4.21012
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
102.74
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 58962922
SID: 163471597
ChEMBL ID
CHEMBL2178201
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)  1
1
Ki = 860 nM
   TI
   LI
   LO
   TS