General Information of the Compound
Compound ID
CP0458812
Compound Name
7,8-difluoro-4-[(2-pyridin-4-ylbenzimidazol-1-yl)methyl]-1H-quinolin-2-one
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Structure
Formula
C22H14F2N4O
Molecular Weight
388.377
Canonical SMILES
Fc1ccc2c(Cn3c(nc4ccccc34)-c3ccncc3)cc(=O)[nH]c2c1F
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InChI
InChI=1S/C22H14F2N4O/c23-16-6-5-15-14(11-19(29)27-21(15)20(16)24)12-28-18-4-2-1-3-17(18)26-22(28)13-7-9-25-10-8-13/h1-11H,12H2,(H,27,29)
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InChIKey
BHKLGIPBXBEPAR-UHFFFAOYSA-N
Physicochemical Property
logP
4.2663
Rotatable Bonds
3
Heavy Atom Count
29
Polar Areas
63.57
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 49836942
SID: 103912653
ChEMBL ID
CHEMBL1801480
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 = 2900 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 = 4200 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 = 2200 nM
   TI
   LI
   LO
   TS