General Information of the Compound
Compound ID
CP0542785
Compound Name
2,8-dihydroxy-5-[2-oxo-3-(piperidin-1-ylmethoxy)propyl]-6H-chromeno[4,3-c]cinnolin-11-one
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Structure
Formula
C24H25N3O6
Molecular Weight
451.479
Canonical SMILES
Oc1ccc-2c(NN(CC(=O)COCN3CCCCC3)c3c-2c(=O)oc2cc(O)ccc32)c1
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InChI
InChI=1S/C24H25N3O6/c28-15-4-6-18-20(10-15)25-27(12-17(30)13-32-14-26-8-2-1-3-9-26)23-19-7-5-16(29)11-21(19)33-24(31)22(18)23/h4-7,10-11,25,28-29H,1-3,8-9,12-14H2
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InChIKey
ZOIOYCAFYGHCOY-UHFFFAOYSA-N
Physicochemical Property
logP
3.0472
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
115.48
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
9
Complexity
33

"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: 168278919
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: PT00886, Estrogen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 > 100 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.76 nM
2 Ka = 0.17 nM
Protein ID: PT01172, Progesterone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 > 100 nM
   TI
   LI
   LO
   TS