General Information of the Compound
Compound ID
CP0501181
Compound Name
4-[(2-ethylbenzimidazol-1-yl)methyl]-7,8-difluoro-1H-quinolin-2-one
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Structure
Formula
C19H15F2N3O
Molecular Weight
339.345
Canonical SMILES
CCc1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
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InChI
InChI=1S/C19H15F2N3O/c1-2-16-22-14-5-3-4-6-15(14)24(16)10-11-9-17(25)23-19-12(11)7-8-13(20)18(19)21/h3-9H,2,10H2,1H3,(H,23,25)
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InChIKey
COQILBRZHVCERE-UHFFFAOYSA-N
Physicochemical Property
logP
3.7667
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
50.68
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 24785172
SID: 49709615
ChEMBL ID
CHEMBL1801483
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: PT01406, Nitric oxide synthase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01856, Nitric oxide synthase 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 1600 nM
   TI
   LI
   LO
   TS
Protein ID: PT01472, Nitric oxide synthase, inducible
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 4300 nM
   TI
   LI
   LO
   TS