General Information of the Compound
Compound ID
CP0943718
Compound Name
3-(4-(1-methyl-1H-imidazol-5-yl)-1H-1,2,3-triazol-1-yl)-N-(3-nitrophenyl)benzamide
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Formula
C19H15N7O3
Molecular Weight
389.375
Canonical SMILES
Cn1cncc1-c1cn(-c2cccc(C(=O)Nc3cccc([N+](=O)[O-])c3)c2)nn1
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InChI
InChI=1S/C19H15N7O3/c1-24-12-20-10-18(24)17-11-25(23-22-17)15-6-2-4-13(8-15)19(27)21-14-5-3-7-16(9-14)26(28)29/h2-12H,1H3,(H,21,27)
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InChIKey
DIAJHFRGWFEUFX-UHFFFAOYSA-N
Physicochemical Property
logP
2.8283
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
120.77
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
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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ChEMBL ID
CHEMBL4784494
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: PT06102, Probable G-protein coupled receptor 142
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 < 0.38 nM
   TI
   LI
   LO
   TS