General Information of the Compound
Compound ID
CP0708881
Compound Name
N-(3-(2-amino-1,4-dimethyl-5-oxo-4,5-dihydro-1H-imidazol-4-yl)phenyl)-5-chloropicolinamide
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Structure
Formula
C17H16ClN5O2
Molecular Weight
357.801
Canonical SMILES
CN1C(=O)C(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C1N
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InChI
InChI=1S/C17H16ClN5O2/c1-17(15(25)23(2)16(19)22-17)10-4-3-5-12(8-10)21-14(24)13-7-6-11(18)9-20-13/h3-9H,1-2H3,(H2,19,22)(H,21,24)
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InChIKey
GTDYUUXEUKWIMF-UHFFFAOYSA-N
Physicochemical Property
logP
1.9892
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
100.68
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: 71713948
ChEMBL ID
CHEMBL2403761
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 = 340 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1020 nM