General Information of the Compound
Compound ID
CP0088790
Compound Name
5-(1-methylpyrazol-4-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)triazolo[4,5-b]pyrazine
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Structure
Formula
C15H12N10
Molecular Weight
332.331
Canonical SMILES
Cn1cc(cn1)-c1cnc2nnn(Cc3n[nH]c4ncccc34)c2n1
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InChI
InChI=1S/C15H12N10/c1-24-7-9(5-18-24)11-6-17-14-15(19-11)25(23-22-14)8-12-10-3-2-4-16-13(10)21-20-12/h2-7H,8H2,1H3,(H,16,20,21)
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InChIKey
LLJLMQVEVSKRLS-UHFFFAOYSA-N
Physicochemical Property
logP
0.9414
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
115.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
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: 68353940
ChEMBL ID
CHEMBL3334557
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: PT01201, Hepatocyte growth factor receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000450 NCI-H441 Homo sapiens (Human)  1
1
IC50 = 6 nM
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Biochemical Assays
1 IC50 = 9 nM
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000450 NCI-H441 Homo sapiens (Human)  1
1
IC50 = 66 nM
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