General Information of the Compound
Compound ID
CP0481039
Compound Name
N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
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Structure
Formula
C22H21Cl2N5O3S
Molecular Weight
506.415
Canonical SMILES
COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(C)=O)c(Cl)c1
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InChI
InChI=1S/C22H21Cl2N5O3S/c1-11-18(19(29-33-11)14-4-6-15(32-3)7-5-14)21(31)28-22(25)26-10-13-8-16(23)20(17(24)9-13)27-12(2)30/h4-9H,10H2,1-3H3,(H,27,30)(H3,25,26,28,31)
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InChIKey
LMPLDVJAORQVGC-UHFFFAOYSA-N
Physicochemical Property
logP
4.63702
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
118.7
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 58962961
SID: 163472793
ChEMBL ID
CHEMBL2178180
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
CL000356 KB-V1 Homo sapiens (Human)  2
1
IC50 = 310 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 310 nM
   TI
   LI
   LO
   TS
2
Ki = 5 nM
   TI
   LI
   LO
   TS