General Information of the Compound
Compound ID
CP0474629
Compound Name
5,7-dimethoxy-2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]chromen-4-one
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Structure
Formula
C22H23N3O6
Molecular Weight
425.441
Canonical SMILES
COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2cccc(c2)[N+]([O-])=O)CC1
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InChI
InChI=1S/C22H23N3O6/c1-29-17-11-19(30-2)22-18(26)13-21(31-20(22)12-17)24-8-6-23(7-9-24)14-15-4-3-5-16(10-15)25(27)28/h3-5,10-13H,6-9,14H2,1-2H3
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InChIKey
QIQXLKWHDJYWCH-UHFFFAOYSA-N
Physicochemical Property
logP
3.0406
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
98.29
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
31

"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: 127042944
ChEMBL ID
CHEMBL3764197
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
CL000356 KB-V1 Homo sapiens (Human)  1
1
IC50 = 32800 nM
   TI
   LI
   LO
   TS
Protein ID: PT02718, Broad substrate specificity ATP-binding cassette transporter ABCG2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000781 MCF7/Topo Homo sapiens (Human)  1
1
IC50 = 38200 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
CL000036 MDCK-II Canis lupus familiaris (Dog)  1
1
IC50 = 18800 nM
   TI
   LI
   LO
   TS