General Information of the Compound
Compound ID
CP0318773
Compound Name
4-(4-methoxyphenyl)-2-methyl-4-(3-pyrimidin-5-ylphenyl)imidazo[1,5-b]pyrazol-6-amine
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Structure
Formula
C23H20N6O
Molecular Weight
396.454
Canonical SMILES
COc1ccc(cc1)C1(N=C(N)n2nc(C)cc12)c1cccc(c1)-c1cncnc1
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InChI
InChI=1S/C23H20N6O/c1-15-10-21-23(27-22(24)29(21)28-15,18-6-8-20(30-2)9-7-18)19-5-3-4-16(11-19)17-12-25-14-26-13-17/h3-14H,1-2H3,(H2,24,27)
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InChIKey
RUUJDLSJAYXIRG-UHFFFAOYSA-N
Physicochemical Property
logP
3.12542
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
91.21
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 71680844
ChEMBL ID
CHEMBL2380451
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
CL000004 SH-SY5Y Homo sapiens (Human)  1
1
IC50 = 790 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 320 nM
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 8600 nM
   TI
   LI
   LO
   TS