General Information of the Compound
Compound ID
CP0210251
Compound Name
benzopyrazoloquinazoline analogue, 13b
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Structure
Formula
C18H19N5
Molecular Weight
305.385
Canonical SMILES
CNCCNc1nc2cc3ccccc3cc2c2c(C)cnn12
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InChI
InChI=1S/C18H19N5/c1-12-11-21-23-17(12)15-9-13-5-3-4-6-14(13)10-16(15)22-18(23)20-8-7-19-2/h3-6,9-11,19H,7-8H2,1-2H3,(H,20,22)
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InChIKey
MZGNCCPVHUSMIB-UHFFFAOYSA-N
Physicochemical Property
logP
2.97542
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
54.25
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
23

"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: 20767725
ChEMBL ID
CHEMBL230186
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: PT00877, Inhibitor of nuclear factor kappa-B kinase subunit beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000040 THP-1 Homo sapiens (Human)  1
1
IC50 = 1500 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 34.67 nM
2 IC50 = 35 nM