General Information of the Compound
Compound ID
CP0379879
Compound Name
N-[N'-[(3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
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Structure
Formula
C20H18Cl2N4O2S
Molecular Weight
449.363
Canonical SMILES
COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(Cl)cc(Cl)c1
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InChI
InChI=1S/C20H18Cl2N4O2S/c1-11-17(18(26-29-11)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)
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InChIKey
UQXJFBGTDDXZDI-UHFFFAOYSA-N
Physicochemical Property
logP
4.67862
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
89.6
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).

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PubChem ID
CID: 15941304
SID: 22392705
ChEMBL ID
CHEMBL2178204
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
IC50 > 5000 nM
   TI
   LI
   LO
   TS
2
Ki = 290 nM
   TI
   LI
   LO
   TS