General Information of the Compound
Compound ID
CP0119698
Compound Name
4-amino-8-(1-methylpyrazol-4-yl)cinnoline-3-carboxamide
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Structure
Formula
C13H12N6O
Molecular Weight
268.28
Canonical SMILES
Cn1cc(cn1)-c1cccc2c(N)c(nnc12)C(N)=O
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InChI
InChI=1S/C13H12N6O/c1-19-6-7(5-16-19)8-3-2-4-9-10(14)12(13(15)20)18-17-11(8)9/h2-6H,1H3,(H2,14,17)(H2,15,20)
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InChIKey
HSXDRRLHDNVHTI-UHFFFAOYSA-N
Physicochemical Property
logP
0.7114
Rotatable Bonds
2
Heavy Atom Count
20
Polar Areas
112.71
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
20

"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: 122180346
ChEMBL ID
CHEMBL3586443
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: PT01308, Tyrosine-protein kinase BTK
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000174 Raji Homo sapiens (Human)  2
1
EC50 > 50000 nM
   TI
   LI
   LO
   TS
2
IC50 = 240000 nM
   TI
   LI
   LO
   TS