General Information of the Compound
Compound ID
CP0818881
Compound Name
N-(3-(6-amino-2,4-dimethyl-2,3,4,5-tetrahydropyrazin-2-yl)phenyl)-5-chloropicolinamide
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Structure
Formula
C18H20ClN5O
Molecular Weight
357.845
Canonical SMILES
CN1CC(N)=NC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1
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InChI
InChI=1S/C18H20ClN5O/c1-18(11-24(2)10-16(20)23-18)12-4-3-5-14(8-12)22-17(25)15-7-6-13(19)9-21-15/h3-9H,10-11H2,1-2H3,(H2,20,23)(H,22,25)
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InChIKey
YDTKBAVBHFZIQT-UHFFFAOYSA-N
Physicochemical Property
logP
2.5051
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
83.61
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 73355084
ChEMBL ID
CHEMBL2403767
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)  1
1
IC50 = 37 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 32 nM