General Information of the Compound
Compound ID
CP0374704
Compound Name
(2S)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpyrrolidine-2-carboxamide
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Structure
Formula
C21H23Cl2N5O2
Molecular Weight
448.354
Canonical SMILES
CC(=O)Nc1c(Cl)cc(CN\C(N)=N\C(=O)[C@@H]2CCCN2c2ccccc2)cc1Cl
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InChI
InChI=1S/C21H23Cl2N5O2/c1-13(29)26-19-16(22)10-14(11-17(19)23)12-25-21(24)27-20(30)18-8-5-9-28(18)15-6-3-2-4-7-15/h2-4,6-7,10-11,18H,5,8-9,12H2,1H3,(H,26,29)(H3,24,25,27,30)/t18-/m0/s1
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InChIKey
BCQSEFIOHSNABX-SFHVURJKSA-N
Physicochemical Property
logP
3.5517
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
99.82
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
30

"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: 24772565
SID: 49694565
ChEMBL ID
CHEMBL3627958
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)  3
1
EC50 = 680 nM
   TI
   LI
   LO
   TS
2
Ki = 210 nM
   TI
   LI
   LO
   TS
3
Ki = 340 nM
   TI
   LI
   LO
   TS