General Information of the Compound
Compound ID
CP0521625
Compound Name
5-chloro-7-[furan-2-yl-(pyridin-2-ylamino)methyl]quinolin-8-ol
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Structure
Formula
C19H14ClN3O2
Molecular Weight
351.793
Canonical SMILES
Oc1c(cc(Cl)c2cccnc12)C(Nc1ccccn1)c1ccco1
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InChI
InChI=1S/C19H14ClN3O2/c20-14-11-13(19(24)18-12(14)5-3-9-22-18)17(15-6-4-10-25-15)23-16-7-1-2-8-21-16/h1-11,17,24H,(H,21,23)
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InChIKey
SZEZEZHDZJZXEC-UHFFFAOYSA-N
Physicochemical Property
logP
4.7833
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
71.18
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: 2961623
ChEMBL ID
CHEMBL581146
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: PT01381, Serine/threonine-protein kinase B-raf
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  2
1
IC50 = 400 nM
   TI
   LI
   LO
   TS
2
IC50 = 800 nM
   TI
   LI
   LO
   TS