General Information of the Compound
Compound ID
CP0507985
Compound Name
8-(3,5-dichloro-pyridin-4-ylmethoxy)-2-methyl-4-(1-methyl-1H-imidazol-2-yl)-quinoline
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Structure
Formula
C20H16Cl2N4O
Molecular Weight
399.281
Canonical SMILES
Cc1cc(-c2nccn2C)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
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InChI
InChI=1S/C20H16Cl2N4O/c1-12-8-14(20-24-6-7-26(20)2)13-4-3-5-18(19(13)25-12)27-11-15-16(21)9-23-10-17(15)22/h3-10H,11H2,1-2H3
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InChIKey
WAHYKWXVUXWYAV-UHFFFAOYSA-N
Physicochemical Property
logP
5.22452
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
52.83
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 44191223
ChEMBL ID
CHEMBL561899
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: PT02392, B2 bradykinin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 90 nM
   TI
   LI
   LO
   TS
CL000837 HF1-5 Rattus norvegicus (Rat)  1
1
IC50 = 760 nM
   TI
   LI
   LO
   TS