General Information of the Compound
Compound ID
CP0243092
Compound Name
N-[3-[(6R)-8-amino-6-methyl-5H-imidazo[1,2-a]pyrazin-6-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
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Structure
Formula
C19H16ClFN6O
Molecular Weight
398.829
Canonical SMILES
C[C@]1(Cn2ccnc2C(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
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InChI
InChI=1S/C19H16ClFN6O/c1-19(10-27-7-6-23-17(27)16(22)26-19)13-8-12(3-4-14(13)21)25-18(28)15-5-2-11(20)9-24-15/h2-9H,10H2,1H3,(H2,22,26)(H,25,28)/t19-/m0/s1
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InChIKey
POIHLBHMIQIQIE-IBGZPJMESA-N
Physicochemical Property
logP
2.9572
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
98.19
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
28

"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: 117754251
ChEMBL ID
CHEMBL4466470
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
CL000475 SK-N-BE(2)-C Homo sapiens (Human)  1
1
IC50 = 10.47 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 34.67 nM