General Information of the Compound
Compound ID
CP0489563
Compound Name
N-[N'-[[3-chloro-4-[[2-(ethylamino)acetyl]amino]-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
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Structure
Formula
C25H29ClN6O3S
Molecular Weight
529.066
Canonical SMILES
CCNCC(=O)Nc1c(C)cc(CN=C(N)NC(=O)c2c(C)snc2-c2ccc(OC)cc2)cc1Cl
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InChI
InChI=1S/C25H29ClN6O3S/c1-5-28-13-20(33)30-22-14(2)10-16(11-19(22)26)12-29-25(27)31-24(34)21-15(3)36-32-23(21)17-6-8-18(35-4)9-7-17/h6-11,28H,5,12-13H2,1-4H3,(H,30,33)(H3,27,29,31,34)
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InChIKey
CFOOPZRWMSOYBL-UHFFFAOYSA-N
Physicochemical Property
logP
3.88164
Rotatable Bonds
9
Heavy Atom Count
36
Polar Areas
130.73
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
7
Complexity
36

"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: 71451851
SID: 163474023
ChEMBL ID
CHEMBL2178163
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 = 10 nM
   TI
   LI
   LO
   TS
2
Ki = 20 nM
   TI
   LI
   LO
   TS