General Information of the Compound
Compound ID
CP0417108
Compound Name
3,4,5-trimethoxy-N-(2-nitro-4-pyridin-3-ylphenyl)benzamide
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Structure
Formula
C21H19N3O6
Molecular Weight
409.398
Canonical SMILES
COc1cc(cc(OC)c1OC)C(=O)Nc1ccc(cc1[N+]([O-])=O)-c1cccnc1
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InChI
InChI=1S/C21H19N3O6/c1-28-18-10-15(11-19(29-2)20(18)30-3)21(25)23-16-7-6-13(9-17(16)24(26)27)14-5-4-8-22-12-14/h4-12H,1-3H3,(H,23,25)
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InChIKey
HUAMGZGGMJBJPL-UHFFFAOYSA-N
Physicochemical Property
logP
3.9349
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
112.82
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
30

"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: 56946833
SID: 135649271
ChEMBL ID
CHEMBL1945304
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: PT01546, ATP-dependent translocase ABCB1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000031 MDCK Canis lupus familiaris (Dog)  1
1
IC50 = 6800 nM
   TI
   LI
   LO
   TS
Protein ID: PT02516, Multidrug resistance-associated protein 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000031 MDCK Canis lupus familiaris (Dog)  1
1
IC50 = 6100 nM
   TI
   LI
   LO
   TS