General Information of the Compound
Compound ID
CP0470615
Compound Name
N-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]-N-methyl-2-[(2-methylphenyl)carbamoylamino]acetamide
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Structure
Formula
C26H24BrCl2N5O3
Molecular Weight
605.32
Canonical SMILES
CN(C(=O)CNC(=O)Nc1ccccc1C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl
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InChI
InChI=1S/C26H24BrCl2N5O3/c1-15-7-4-5-8-19(15)32-26(36)30-13-22(35)33(3)20-11-10-18(28)17(23(20)29)14-37-21-9-6-12-34-24(27)16(2)31-25(21)34/h4-12H,13-14H2,1-3H3,(H2,30,32,36)
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InChIKey
YYSYYVUMMNKUER-UHFFFAOYSA-N
Physicochemical Property
logP
6.38394
Rotatable Bonds
7
Heavy Atom Count
37
Polar Areas
87.97
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
37

"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: 10651301
SID: 15682873
ChEMBL ID
CHEMBL336209
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
CL000052 A-431 Homo sapiens (Human)  1
1
IC50 = 150 nM
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