General Information of the Compound
Compound ID
CP0145618
Compound Name
N-[N'-[[4-[[2-(azetidin-1-yl)acetyl]amino]-3-chloro-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
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Structure
Formula
C26H29ClN6O3S
Molecular Weight
541.077
Canonical SMILES
COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(=O)CN2CCC2)c(Cl)c1
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InChI
InChI=1S/C26H29ClN6O3S/c1-15-11-17(12-20(27)23(15)30-21(34)14-33-9-4-10-33)13-29-26(28)31-25(35)22-16(2)37-32-24(22)18-5-7-19(36-3)8-6-18/h5-8,11-12H,4,9-10,13-14H2,1-3H3,(H,30,34)(H3,28,29,31,35)
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InChIKey
MAZOCELXDHAJLH-UHFFFAOYSA-N
Physicochemical Property
logP
3.97784
Rotatable Bonds
8
Heavy Atom Count
37
Polar Areas
121.94
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
37

"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: 24764598
SID: 49684642
ChEMBL ID
CHEMBL2178165
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 = 5 nM
   TI
   LI
   LO
   TS
2
IC50 = 180 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 5 nM
   TI
   LI
   LO
   TS
2
Ki = 5 nM
   TI
   LI
   LO
   TS